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

ID: ALA4458275

Chembl Id: CHEMBL4458275

PubChem CID: 155526985

Max Phase: Preclinical

Molecular Formula: C38H28FN5O2

Molecular Weight: 605.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1-c1ccccc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1

Standard InChI:  InChI=1S/C38H28FN5O2/c39-32-18-15-26(16-19-32)31-17-20-33(34(23-31)27-7-3-1-4-8-27)35(24-44-22-21-40-25-44)41-36(45)28-11-13-30(14-12-28)38-43-42-37(46-38)29-9-5-2-6-10-29/h1-23,25,35H,24H2,(H,41,45)/t35-/m0/s1

Standard InChI Key:  XCPPYPUUPSDTJO-DHUJRADRSA-N

Alternative Forms

1. Parent:

   

   ALA4458275

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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: 605.67

Molecular Weight (Monoisotopic): 605.2227

AlogP: 8.24

#Rotatable Bonds: 9

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: 7.21

CX LogD: 7.14

Aromatic Rings: 7

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -0.97

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