(R)-N-(1-(3-Chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-(methylsulfonyl)-5-(pyridin-2-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide

ID: ALA4461447

Chembl Id: CHEMBL4461447

PubChem CID: 155528519

Max Phase: Preclinical

Molecular Formula: C38H28ClFN6O4S

Molecular Weight: 719.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cc(-c2ccccn2)cc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(-c5ccc(F)cc5)cc4Cl)cc3)o2)c1

Standard InChI:  InChI=1S/C38H28ClFN6O4S/c1-51(48,49)31-19-28(34-4-2-3-15-42-34)18-29(20-31)38-45-44-37(50-38)26-7-5-25(6-8-26)36(47)43-35(22-46-17-16-41-23-46)32-14-11-27(21-33(32)39)24-9-12-30(40)13-10-24/h2-21,23,35H,22H2,1H3,(H,43,47)/t35-/m0/s1

Standard InChI Key:  WUNQUSCODBDDBU-DHUJRADRSA-N

Alternative Forms

1. Parent:

   

   ALA4461447

   ---

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: 719.20

Molecular Weight (Monoisotopic): 718.1565

AlogP: 7.70

#Rotatable Bonds: 10

Polar Surface Area: 132.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.78

CX LogP: 5.82

CX LogD: 5.75

Aromatic Rings: 7

Heavy Atoms: 51

QED Weighted: 0.15

Np Likeness Score: -1.48

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