(R)-4-(5-(3-Bromonaphthalen-1-yl)-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: ALA4444489

Chembl Id: CHEMBL4444489

PubChem CID: 155517098

Max Phase: Preclinical

Molecular Formula: C36H24BrClFN5O2

Molecular Weight: 692.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(Br)cc4ccccc34)o2)cc1

Standard InChI:  InChI=1S/C36H24BrClFN5O2/c37-27-17-26-3-1-2-4-29(26)31(19-27)36-43-42-35(46-36)24-7-5-23(6-8-24)34(45)41-33(20-44-16-15-40-21-44)30-14-11-25(18-32(30)38)22-9-12-28(39)13-10-22/h1-19,21,33H,20H2,(H,41,45)/t33-/m0/s1

Standard InChI Key:  NEOBOHLNNRFVND-XIFFEERXSA-N

Alternative Forms

1. Parent:

   

   ALA4444489

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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: 692.98

Molecular Weight (Monoisotopic): 691.0786

AlogP: 9.15

#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: 7.92

CX LogD: 7.86

Aromatic Rings: 7

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -1.31

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