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TC OT 39 - ≥97%(HPLC) , CAS No.479232-57-0

CAS: 479232-57-0 Cat. No.: T288100 Molecular Weight: 600.78 PubChem CID: 135413563
COA
TC OT 39 - ≥97%(HPLC) CAS No(479232-57-0) by Aladdin Scientific
AVAILABLE TO ORDER
GRADE & PURITY ≥97%(HPLC)
Synonyms
SCHEMBL19253308 | TC OT 39 | (2S)-N-[[4-[(4,10-Dihydro-1-methylpyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]-2-methylphenyl]methyl]-2-[(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)thioxomethyl]-1-pyrrolidinecarboxamide | (2S)-2-(4-methyl-1,4-diazepane-
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
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Size
Status
Price
Qty
10mg
T288100-10mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$568.90
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SDS
Safety data
COA
Certificate
DS
Datasheet
SP
Spec sheet
Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews
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Why this grade

≥97%(HPLC) 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.

Specifications

Synonyms
SCHEMBL19253308 | TC OT 39 | (2S)-N-[[4-[(4, 10-Dihydro-1-methylpyrazolo[3, 4-b][1, 5]benzodiazepin-5(1H)-yl)carbonyl]-2-methylphenyl]methyl]-2-[(hexahydro-4-methyl-1H-1, 4-diazepin-1-yl)thioxomethyl]-1-pyrrolidinecarboxamide | (2S)-2-(4-methyl-1, 4-diazepane-
Specifications & Purity
≥97%(HPLC)
Biochemical and Physiological Mechanisms
Potent non-peptide oxytocin receptor partial agonist (EC50values are 33 nM and 850 nM for the oxytocin receptor and V2Vasotocin receptor respectively). Also a V1aVasotocin receptor antagonist (Ki= 330 nM). Activein vivoin a rat model of uterine response.
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.
Purity
≥97%(HPLC)
Names and Identifiers
Canonical SmilesCC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCCC5C(=S)N6CCCN(CC6)C
IUPAC Name(2S)-2-(4-methyl-1,4-diazepane-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
InChIKeyKSNHHKZYKYNBEI-NDEPHWFRSA-N
INCHI1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1
Isomeric SMILES CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCC[C@H]5C(=S)N6CCCN(CC6)C
PubChem CID 135413563
Molecular Weight 600.78

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.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassBenzodiazepines
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentBenzodiazepines
Alternative Parents m-Toluamides  Benzamides  Benzoyl derivatives  Pyrrolidinecarboxamides  1,4-diazepanes  1,4-diazepines  Heteroaromatic compounds  Pyrazoles  Thioamides  Tertiary carboxylic acid amides  Ureas  Trialkylamines  Amino acids and derivatives  Thiocarboxylic acid amides  Azacyclic compounds  Hydrocarbon derivatives  Carbonyl compounds  Thiocarbonyl compounds  Organic oxides  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Benzodiazepine - Benzamide - Benzoic acid or derivatives - M-toluamide - Toluamide - Benzoyl - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-1-carboxamide - Toluene - 1,4-diazepane - Diazepane - Para-diazepine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azole - Thioamide - Tertiary carboxylic acid amide - Pyrrolidine - Pyrazole - Urea - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Thiocarboxylic acid amide - Azacycle - Hydrocarbon derivative - Carbonyl group - Thiocarbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Amine - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
AVPR1A Tclin Vasopressin V1a receptor (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
OXTR Tclin Oxytocin receptor (4 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OXTR Tclin Oxytocin receptor (1962 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CSNK1D Tchem Casein kinase I delta (4546 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U2OS (164939 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FPR2 Tchem Lipoxin A4 receptor (3472 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRPF1 Tchem Peregrin (2217 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK-293T (167025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Aplnr Apelin receptor (201 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mapk1 MAP kinase ERK2 (650 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilitySolvent:1eq. HCl, Max Conc. mg/mL: None, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: None, Max Conc. mM: 100
Molecular Weight600.800 g/mol
XLogP33.000
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass600.299 Da
Monoisotopic Mass600.299 Da
Topological Polar Surface Area121.000 Ų
Heavy Atom Count43
Formal Charge0
Complexity1020.000
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
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