(R)-N-(1-(4-(4-Fluorophenyl)naphthalen-1-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

ID: ALA4593688

Chembl Id: CHEMBL4593688

PubChem CID: 155569610

Max Phase: Preclinical

Molecular Formula: C36H26FN5O2

Molecular Weight: 579.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)c2ccccc12)c1ccc(-c2nnc(-c3ccccc3)o2)cc1

Standard InChI:  InChI=1S/C36H26FN5O2/c37-28-16-14-24(15-17-28)29-18-19-32(31-9-5-4-8-30(29)31)33(22-42-21-20-38-23-42)39-34(43)25-10-12-27(13-11-25)36-41-40-35(44-36)26-6-2-1-3-7-26/h1-21,23,33H,22H2,(H,39,43)/t33-/m0/s1

Standard InChI Key:  DBUBDPDQJFJUEO-XIFFEERXSA-N

Alternative Forms

1. Parent:

   

   ALA4593688

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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: 579.64

Molecular Weight (Monoisotopic): 579.2071

AlogP: 7.73

#Rotatable Bonds: 8

Polar Surface Area: 85.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.78

CX LogP: 6.55

CX LogD: 6.48

Aromatic Rings: 7

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -1.01

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