(R)-4-(5-(3-Bromo-5-(methylsulfonyl)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: ALA4439225

Chembl Id: CHEMBL4439225

PubChem CID: 155513568

Max Phase: Preclinical

Molecular Formula: C33H24BrClFN5O4S

Molecular Weight: 721.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cc(Br)cc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(-c5ccc(F)cc5)cc4Cl)cc3)o2)c1

Standard InChI:  InChI=1S/C33H24BrClFN5O4S/c1-46(43,44)27-15-24(14-25(34)17-27)33-40-39-32(45-33)22-4-2-21(3-5-22)31(42)38-30(18-41-13-12-37-19-41)28-11-8-23(16-29(28)35)20-6-9-26(36)10-7-20/h2-17,19,30H,18H2,1H3,(H,38,42)/t30-/m0/s1

Standard InChI Key:  GWNWIEYNTYTQJX-PMERELPUSA-N

Alternative Forms

1. Parent:

   

   ALA4439225

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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: 721.01

Molecular Weight (Monoisotopic): 719.0405

AlogP: 7.40

#Rotatable Bonds: 9

Polar Surface Area: 119.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.78

CX LogP: 5.77

CX LogD: 5.71

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -1.50

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