(R)-N-(1-(3-Chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(pyridin-2-yl)-phenyl)-1,3,4-oxadiazol-2-yl)benzamide

ID: ALA4435160

Chembl Id: CHEMBL4435160

PubChem CID: 155510992

Max Phase: Preclinical

Molecular Formula: C37H25ClF2N6O2

Molecular Weight: 659.10

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ccccn4)c3)o2)cc1

Standard InChI:  InChI=1S/C37H25ClF2N6O2/c38-32-20-26(23-8-11-29(39)12-9-23)10-13-31(32)34(21-46-16-15-41-22-46)43-35(47)24-4-6-25(7-5-24)36-44-45-37(48-36)28-17-27(18-30(40)19-28)33-3-1-2-14-42-33/h1-20,22,34H,21H2,(H,43,47)/t34-/m0/s1

Standard InChI Key:  HOZGBNVSHRNYKK-UMSFTDKQSA-N

Alternative Forms

  1. Parent:

    ALA4435160

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Associated Targets(Human)

CYP51A1 Tchem Cytochrome P450 51 (155 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 659.10Molecular Weight (Monoisotopic): 658.1696AlogP: 8.43#Rotatable Bonds: 9
Polar Surface Area: 98.73Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 6.78CX LogP: 7.12CX LogD: 7.05
Aromatic Rings: 7Heavy Atoms: 48QED Weighted: 0.17Np Likeness Score: -1.38

References

1. Friggeri L, Hargrove TY, Wawrzak Z, Guengerich FP, Lepesheva GI..  (2019)  Validation of Human Sterol 14α-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors.,  62  (22): [PMID:31663733] [10.1021/acs.jmedchem.9b01485]

Source