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AZD4320 , CAS No.1357576-48-7, Inhibitor of BCL2 apoptosis regulator;Inhibitor of Bcl-2-like 1
Basic Description
Synonyms
4-(4-((R)-(4'-chloro-[1,1'-biphenyl]-2-yl)(hydroxy)methyl)piperidin-1-yl)-N-((4-(((R)-4-((2-hydroxyethyl)(methyl)amino)-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)benzamide | Example 3 [US9248140B2] | NSC812728 | NSC-8127
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of BCL2 apoptosis regulator;Inhibitor of Bcl-2-like 1
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Biphenyls and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Chlorinated biphenyls
Alternative Parents
Phenylpiperidines Aminobenzenesulfonamides Aminobenzoic acids and derivatives Benzenesulfonyl compounds Aniline and substituted anilines Thiophenol ethers Benzoyl derivatives Dialkylarylamines Phenylalkylamines Secondary alkylarylamines Chlorobenzenes Alkylarylthioethers Aryl chlorides Organosulfonic acids and derivatives Sulfones Aminosulfonyl compounds Trihalomethanes Secondary alcohols Trialkylamines Amino acids and derivatives 1,2-aminoalcohols Sulfenyl compounds Azacyclic compounds Aromatic alcohols Alkyl fluorides Hydrocarbon derivatives Organic oxides Primary alcohols Organochlorides Organofluorides Organopnictogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Chlorinated biphenyl - Phenylpiperidine - Aminobenzenesulfonamide - Aminobenzoic acid or derivatives - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Aryl thioether - Benzoyl - Tertiary aliphatic/aromatic amine - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - Thiophenol ether - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Alkylarylthioether - Aryl chloride - Aryl halide - Piperidine - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfone - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Trihalomethane - Secondary alcohol - 1,2-aminoalcohol - Organoheterocyclic compound - Sulfenyl compound - Thioether - Azacycle - Secondary amine - Alkanolamine - Carboxylic acid derivative - Hydrocarbon derivative - Alcohol - Primary alcohol - Halomethane - Alkyl halide - Amine - Organic oxide - Organopnictogen compound - Aromatic alcohol - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
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)
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
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
INCHI
InChI=1S/C45H48ClF3N4O7S3/c1-52(27-28-54)24-23-35(30-61-37-7-3-2-4-8-37)50-41-20-19-38(29-42(41)62(57,58)45(47,48)49)63(59,60)51-44(56)33-13-17-36(18-14-33)53-25-21-32(22-26-53)43(55)40-10-6-5-9-39(40)31-11-15-34(46)16-12-31/h2-20,29,32,35,43,50,54-55H,21-28,30H2,1H3,(H,51,56)/t35-,43-/m1/s1
InChIKey
UNEJSHNDABUZNY-UJNHCCGESA-N
Smiles
CN(CCC(CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCC(CC4)C(C5=CC=CC=C5C6=CC=C(C=C6)Cl)O)S(=O)(=O)C(F)(F)F)CCO
Isomeric SMILES
CN(CC[C@H](CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCC(CC4)[C@H](C5=CC=CC=C5C6=CC=C(C=C6)Cl)O)S(=O)(=O)C(F)(F)F)CCO
Alternate CAS
1357576-48-7
PubChem CID
86661883
MeSH Entry Terms
4-(4-((R)-(2-(4-chlorophenyl)phenyl)-hydroxymethyl)piperidin-1-yl)-N-(4-(((2R)-4-(2-hydroxyethyl(methyl)amino)-1-phenylsulfanylbutan-2-yl)amino)-3-(trifluoromethylsulfonyl)phenyl)sulfonylbenzamide;AZD4320
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
945.500 g/mol
XLogP3
9.300
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
14
Rotatable Bond Count
18
Exact Mass
944.233 Da
Monoisotopic Mass
944.233 Da
Topological Polar Surface Area
198.000 Ų
Heavy Atom Count
63
Formal Charge
0
Complexity
1630.000
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
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