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

ID: ALA4073979

PubChem CID: 71621802

Max Phase: Preclinical

Molecular Formula: C31H19F5N6O2

Molecular Weight: 602.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1F

Standard InChI:  InChI=1S/C31H19F5N6O2/c32-24-8-11-26(28(34)14-24)30(43,18-42-19-39-40-41-42)31(35,36)29-12-6-21(16-38-29)2-1-20-4-9-25(10-5-20)44-17-22-3-7-23(15-37)27(33)13-22/h3-14,16,19,43H,17-18H2

Standard InChI Key:  OKIDGSJJTARKGB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4073979

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

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: 602.52

Molecular Weight (Monoisotopic): 602.1490

AlogP: 5.02

#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: 5.94

CX LogD: 5.94

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -1.62

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]

2. 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