Information
BET bromodomain inhibitor is a potent BET inhibitor.
| Canonical Smiles | CC1=NOC2=C1C3=C(C=C(C=C3)C4=CN(N=C4)C)C(=NC2CC(=O)N)C5=CC=C(C=C5)Cl |
|---|---|
| IUPAC Name | 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide |
| InChIKey | QFLGNZXBWIQDLQ-FQEVSTJZSA-N |
| INCHI | 1S/C24H20ClN5O2/c1-13-22-18-8-5-15(16-11-27-30(2)12-16)9-19(18)23(14-3-6-17(25)7-4-14)28-20(10-21(26)31)24(22)32-29-13/h3-9,11-12,20H,10H2,1-2H3,(H2,26,31)/t20-/m0/s1 |
| Isomeric SMILES | CC1=NOC2=C1C3=C(C=C(C=C3)C4=CN(N=C4)C)C(=N[C@H]2CC(=O)N)C5=CC=C(C=C5)Cl |
| Molecular Weight | 445.90 |
| Reaxy-Rn | 44087111 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44087111&ln= |
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 | Benzazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzazepines |
| Alternative Parents | Chlorobenzenes Azepines Aryl chlorides Pyrazoles Isoxazoles Heteroaromatic compounds Primary carboxylic acid amides Ketimines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzazepine - Azepine - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Pyrazole - Carboxamide group - Primary carboxylic acid amide - Ketimine - Azacycle - Oxacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Imine - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
| 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 |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 L2321241 | Certificate of Analysis | Dec 11, 2023 | B412817 |
| L2321245 | Certificate of Analysis | Dec 11, 2023 | B412817 |
| L2321246 | Certificate of Analysis | Dec 11, 2023 | B412817 |
| L2321247 | Certificate of Analysis | Dec 11, 2023 | B412817 |
| L2321248 | Certificate of Analysis | Dec 11, 2023 | B412817 |
| L2321249 | Certificate of Analysis | Dec 11, 2023 | B412817 |
| Molecular Weight | 445.900 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 445.131 Da |
| Monoisotopic Mass | 445.131 Da |
| Topological Polar Surface Area | 99.300 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 727.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
