≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
(S)-ML753286 is a breast cancer resistance protein ( BCRP ) inhibitor with an IC 50 of 0.6 μM on BCRP efflux transporter.
In Vivo
(S)-ML753286 (Compound A) shows the potency and a potent pharmacokinetic (PK) profile in rats (lower clearance [1.54 L/h/kg] and higher bioavailability [123%]). XL388 has moderate terminal elimination half-life with t 1/2 s of 0.9 h and 2.0 h for 2 mg/kg (iv) and 20 mg/kg (po) in rats, respectively . MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:IC50: 0.6 μM (BCRP efflux transporter)
| Canonical Smiles | CC1C(=O)N2C(CC3=C(C2CC(C)C)NC4=C3C=CC(=C4)OC)C(=O)N1 |
|---|---|
| IUPAC Name | (2S,5S,8S)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione |
| InChIKey | XDVXQQDQFWVCAU-GOPGUHFVSA-N |
| INCHI | 1S/C20H25N3O3/c1-10(2)7-16-18-14(13-6-5-12(26-4)8-15(13)22-18)9-17-19(24)21-11(3)20(25)23(16)17/h5-6,8,10-11,16-17,22H,7,9H2,1-4H3,(H,21,24)/t11-,16-,17-/m0/s1 |
| Isomeric SMILES | C[C@H]1C(=O)N2[C@@H](CC3=C([C@@H]2CC(C)C)NC4=C3C=CC(=C4)OC)C(=O)N1 |
| PubChem CID | 91669184 |
| Molecular Weight | 355.43 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Pyridoindoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta carbolines |
| Alternative Parents | 3-alkylindoles Alpha amino acids and derivatives 2,5-dioxopiperazines Anisoles N-alkylpiperazines Alkyl aryl ethers Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Beta-carboline - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Anisole - Dioxopiperazine - 2,5-dioxopiperazine - Phenol ether - Alkyl aryl ether - N-alkylpiperazine - 1,4-diazinane - Benzenoid - Piperazine - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Ether - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Solubility | DMSO : ≥ 50 mg/mL (140.67 mM) |
|---|---|
| Molecular Weight | 355.400 g/mol |
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 355.19 Da |
| Monoisotopic Mass | 355.19 Da |
| Topological Polar Surface Area | 74.400 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 581.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| 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 |
