(R)-N-(1-(3-Chloro-4′-fluoro-[1,1′-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide - Moligand™ , Inhibitor of CYP51A1, CAS No.R608644, Inhibitor of CYP51A1

CAS: R608644 Cat. No.: R608644 PubChem CID: 139592939

GRADE & PURITY Moligand™

Synonyms

compound 10

Storage

Room temperature

Specifications

Synonyms

compound 10

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of CYP51A1

Names and Identifiers

• Canonical Smiles: Fc1cc(cc(c1)c1ncncc1F)c1nnc(o1)c1ccc(cc1)C(=O)N[C@H](c1ccc(cc1Cl)c1ccc(cc1)F)Cn1ccnc1
• IUPAC Name: (R)-N-(1-(3-Chloro-4′-fluoro-[1,1′-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
• InChIKey: ZSDQWZVUVIKSDR-YTTGMZPUSA-N
• INCHI: 1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1
• Isomeric SMILES: C1=CC(=CC=C1C2=NN=C(O2)C3=CC(=CC(=C3)C4=NC=NC=C4F)F)C(=O)N[C@@H](CN5C=CN=C5)C6=C(C=C(C=C6)C7=CC=C(C=C7)F)Cl
• PubChem CID: 139592939

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Chlorinated biphenyls Phenylpyrimidines Benzoyl derivatives Halopyrimidines Fluorobenzenes Chlorobenzenes N-substituted imidazoles Aryl fluorides Aryl chlorides Heteroaromatic compounds 1,3,4-oxadiazoles Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylbenzamide - Chlorinated biphenyl - 5-phenylpyrimidine - 4-phenylpyrimidine - Biphenyl - Benzoyl - Halopyrimidine - Halobenzene - Fluorobenzene - Chlorobenzene - Pyrimidine - N-substituted imidazole - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Oxadiazole - Imidazole - Azole - 1,3,4-oxadiazole - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYP51A1 Tchem Lanosterol 14-alpha demethylase (1 Activities)

Discover Target: CYP51A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

ERG11 Cytochrome P450 51 (617 Activities)

Discover Target: ERG11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action