4-((4-((6-(2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile

ID: ALA4084305

PubChem CID: 71621494

Max Phase: Preclinical

Molecular Formula: C31H20ClF3N6O2

Molecular Weight: 600.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(Cl)cc4F)nc3)cc2)cc1

Standard InChI:  InChI=1S/C31H20ClF3N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2

Standard InChI Key:  QGGPBLYNUKQPLU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4084305

   4-[[4-[2-[6-[2-(4-Chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]ethynyl]phenoxy]methyl]benzonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 600.99

Molecular Weight (Monoisotopic): 600.1288

AlogP: 5.39

#Rotatable Bonds: 8

Polar Surface Area: 109.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.66

CX Basic pKa: 0.32

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -1.51

References

1. Yates CM, Garvey EP, Shaver SR, Schotzinger RJ, Hoekstra WJ..  (2017)  Design and optimization of highly-selective, broad spectrum fungal CYP51 inhibitors.,  27  (15): [PMID:28651982] [10.1016/j.bmcl.2017.06.037]

Source

Source(1):

• Scientific Literature