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BMS 214662 , CAS No.195987-41-8, Inhibitor of farnesyltransferase; CAAX box; beta
Basic Description
Synonyms
BMS214662 | BMS-214662 | CHEBI:167655 | BMS 214662 [WHO-DD] | DTXSID20173260 | DL-3-Amino-3-(3,4-dimethoxy-phenyl)propionic acid | BMV | 1H-1,4-BENZODIAZEPINE-7-CARBONITRILE, 2,3,4,5-TETRAHYDRO-1-(1H-IMIDAZOL-4-YLMETHYL)-3-(PHENYLMETHYL)-4-(2-THIENYLSULFO
Specifications & Purity
Moligand™
Shipped In
Normal
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of farnesyltransferase; CAAX box; beta
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzodiazepines
Subclass
1,4-benzodiazepines
Intermediate Tree Nodes
Not available
Direct Parent
1,4-benzodiazepines
Alternative Parents
Dialkylarylamines Aralkylamines Organosulfonamides Benzene and substituted derivatives Thiophenes Sulfonyls Imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,4-benzodiazepine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Azole - Heteroaromatic compound - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Thiophene - Sulfonyl - Tertiary amine - Azacycle - Carbonitrile - Nitrile - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
INCHI
InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
InChIKey
OLCWFLWEHWLBTO-HSZRJFAPSA-N
Smiles
C1C(N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5
Isomeric SMILES
C1[C@H](N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5
Molecular Weight
489.61
Reaxy-Rn
10120361
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10120361&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
489.600 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
6
Exact Mass
489.129 Da
Monoisotopic Mass
489.129 Da
Topological Polar Surface Area
130.000 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
834.000
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
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