2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-((4-(4-(trifluoromethoxy)benzyloxy)phenyl)ethynyl)pyridin-2-yl)propan-2-ol

ID: ALA4080531

PubChem CID: 89619265

Max Phase: Preclinical

Molecular Formula: C31H20F7N5O3

Molecular Weight: 643.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)cn1

Standard InChI:  InChI=1S/C31H20F7N5O3/c32-23-8-13-26(27(33)15-23)29(44,18-43-19-40-41-42-43)30(34,35)28-14-7-21(16-39-28)2-1-20-3-9-24(10-4-20)45-17-22-5-11-25(12-6-22)46-31(36,37)38/h3-16,19,44H,17-18H2

Standard InChI Key:  GZZPVZNGVLQEPO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4080531

   2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethynyl]pyridin-2-yl]propan-2-ol

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: 643.52

Molecular Weight (Monoisotopic): 643.1454

AlogP: 5.90

#Rotatable Bonds: 9

Polar Surface Area: 95.18

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: 7.37

CX LogD: 7.37

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -1.33

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