Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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Why this grade
Moligand™, ≥99% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Overview
KI696 is a high affinity probe that disrupts the Keap1/NRF2 interaction. KI696 is a potent and selective inhibitor of the KEAP1/NRF2 interaction.
Specifications
Specifications & Purity
Moligand™, ≥99%
Biochemical and Physiological Mechanisms
KI696 is a high affinity probe that disrupts the Keap1/NRF2 interaction. KI696 is a potent and selective inhibitor of the KEAP1 / NRF2 interaction.
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
INHIBITOR
Purity
≥99%
Names and Identifiers
| Canonical Smiles | CC1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(CC(=O)O)C4=CC5=C(C(=C4)OC)N(N=N5)C)C |
|---|---|
| IUPAC Name | (3S)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1\u03bb6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid |
| InChIKey | ZDNGJXBUEQNFBQ-GCJKJVERSA-N |
| INCHI | 1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1 |
| Isomeric SMILES | C[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@H](CC(=O)O)C4=CC5=C(C(=C4)OC)N(N=N5)C)C |
| PubChem CID | 118170767 |
| Molecular Weight | 550.63 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
- Class Phenylpropanoic acids
- Superclass Phenylpropanoids and polyketides
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Phenylpropanoic acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanoic acids |
| Alternative Parents | Aromatic monoterpenoids Benzotriazoles Anisoles Toluenes Alkyl aryl ethers Organosulfonamides Triazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-phenylpropanoic-acid - P-cymene - Aromatic monoterpenoid - Monoterpenoid - Benzotriazole - Anisole - Alkyl aryl ether - Toluene - Benzenoid - Organosulfonic acid amide - Monocyclic benzene moiety - Azole - 1,2,3-triazole - Triazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Associated Targets(Human)
KEAP1 Tclin Kelch-like ECH-associated protein 1 (4 Activities)
ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DRD1 Tclin Dopamine D1 receptor (9720 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ACHE Tclin Acetylcholinesterase (18204 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAOB Tclin Monoamine oxidase B (8835 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KCNH2 Tclin HERG (29587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GRIN2B Tclin Glutamate [NMDA] receptor subunit epsilon 2 (467 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KCNA5 Tclin Voltage-gated potassium channel subunit Kv1.5 (1353 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PDE4B Tclin Phosphodiesterase 4B (2748 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CHRNA1 Tclin Acetylcholine receptor protein alpha chain (98 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NR1I2 Tchem Pregnane X receptor (6667 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ABCB11 Tchem Bile salt export pump (2311 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KCNQ1 Tclin Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (185 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Blood (6 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 E2530433 | Certificate of Analysis | Nov 21, 2024 | K650174 |
| E2530434 | Certificate of Analysis | Nov 21, 2024 | K650174 |
| E2530435 | Certificate of Analysis | Nov 21, 2024 | K650174 |
| E2530436 | Certificate of Analysis | Nov 21, 2024 | K650174 |
| E2530437 | Certificate of Analysis | Nov 21, 2024 | K650174 |
| E2530438 | Certificate of Analysis | Nov 21, 2024 | K650174 |
| E2530439 | Certificate of Analysis | Nov 21, 2024 | K650174 |
| E2530440 | Certificate of Analysis | Nov 21, 2024 | K650174 |
| E2530441 | Certificate of Analysis | Nov 21, 2024 | K650174 |
| E2530442 | Certificate of Analysis | Nov 21, 2024 | K650174 |
Chemical and Physical Properties
| Solubility | DMSO : 50 mg/mL (90.81 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 550.600 g/mol |
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 7 |
| Exact Mass | 550.189 Da |
| Monoisotopic Mass | 550.189 Da |
| Topological Polar Surface Area | 132.000 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 962.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
Reviews
Customer Reviews
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