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

ID: ALA4472919

Chembl Id: CHEMBL4472919

PubChem CID: 155535954

Max Phase: Preclinical

Molecular Formula: C39H30FN5O3

Molecular Weight: 635.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(-c3ccc(F)cc3)ccc2[C@H](Cn2ccnc2)NC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1

Standard InChI:  InChI=1S/C39H30FN5O3/c1-47-33-18-13-27(14-19-33)35-23-31(26-11-16-32(40)17-12-26)15-20-34(35)36(24-45-22-21-41-25-45)42-37(46)28-7-9-30(10-8-28)39-44-43-38(48-39)29-5-3-2-4-6-29/h2-23,25,36H,24H2,1H3,(H,42,46)/t36-/m0/s1

Standard InChI Key:  WVTISNXXWFIIOL-BHVANESWSA-N

Alternative Forms

1. Parent:

   

   ALA4472919

   ---

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: 635.70

Molecular Weight (Monoisotopic): 635.2333

AlogP: 8.25

#Rotatable Bonds: 10

Polar Surface Area: 95.07

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: 7.05

CX LogD: 6.98

Aromatic Rings: 7

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -0.96

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