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

ID: ALA4097031

PubChem CID: 89619334

Max Phase: Preclinical

Molecular Formula: C31H20F7N5O2

Molecular Weight: 627.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H20F7N5O2/c32-24-10-13-26(27(33)15-24)29(44,18-43-19-40-41-42-43)30(34,35)28-14-7-21(16-39-28)2-1-20-5-11-25(12-6-20)45-17-22-3-8-23(9-4-22)31(36,37)38/h3-16,19,44H,17-18H2

Standard InChI Key:  MVPREMYBSOQZME-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4097031

   2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)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: 627.52

Molecular Weight (Monoisotopic): 627.1505

AlogP: 6.02

#Rotatable Bonds: 8

Polar Surface Area: 85.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.66

CX Basic pKa: 0.32

CX LogP: 6.82

CX LogD: 6.81

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -1.40

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