4-((4-((6-(2-(2,5-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile

ID: ALA4075382

PubChem CID: 71621495

Max Phase: Preclinical

Molecular Formula: C31H20F4N6O2

Molecular Weight: 584.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4cc(F)ccc4F)nc3)cc2)cc1

Standard InChI:  InChI=1S/C31H20F4N6O2/c32-25-10-13-28(33)27(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:  XKAFONUTLHIEEK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4075382

   4-[[4-[2-[6-[2-(2,5-Difluorophenyl)-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: 584.53

Molecular Weight (Monoisotopic): 584.1584

AlogP: 4.88

#Rotatable Bonds: 8

Polar Surface Area: 109.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.58

CX Basic pKa: 0.32

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -1.59

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