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

ID: ALA4466288

Chembl Id: CHEMBL4466288

PubChem CID: 155531616

Max Phase: Preclinical

Molecular Formula: C37H25ClF2N6O2

Molecular Weight: 659.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(-c4ccccn4)ccc3F)o2)cc1

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

Standard InChI Key:  FXWUIEFJAFDYSH-UMSFTDKQSA-N

Alternative Forms

1. Parent:

   

   ALA4466288

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 659.10

Molecular Weight (Monoisotopic): 658.1696

AlogP: 8.43

#Rotatable Bonds: 9

Polar Surface Area: 98.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.78

CX LogP: 7.12

CX LogD: 7.05

Aromatic Rings: 7

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: -1.45

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

Source(1):

• Scientific Literature