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

ID: ALA4452294

Chembl Id: CHEMBL4452294

PubChem CID: 155523005

Max Phase: Preclinical

Molecular Formula: C36H26FN5O3

Molecular Weight: 595.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1-c1ccco1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1

Standard InChI:  InChI=1S/C36H26FN5O3/c37-29-15-12-24(13-16-29)28-14-17-30(31(21-28)33-7-4-20-44-33)32(22-42-19-18-38-23-42)39-34(43)25-8-10-27(11-9-25)36-41-40-35(45-36)26-5-2-1-3-6-26/h1-21,23,32H,22H2,(H,39,43)/t32-/m0/s1

Standard InChI Key:  XJULXYKWTWBIAB-YTTGMZPUSA-N

Alternative Forms

1. Parent:

   

   ALA4452294

   ---

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: 595.63

Molecular Weight (Monoisotopic): 595.2020

AlogP: 7.84

#Rotatable Bonds: 9

Polar Surface Area: 98.98

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: 6.27

CX LogD: 6.20

Aromatic Rings: 7

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -1.20

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