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

ID: ALA4063357

PubChem CID: 89634586

Max Phase: Preclinical

Molecular Formula: C30H20F5N5O2

Molecular Weight: 577.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H20F5N5O2/c31-23-8-3-22(4-9-23)17-42-25-11-5-20(6-12-25)1-2-21-7-14-28(36-16-21)30(34,35)29(41,18-40-19-37-38-39-40)26-13-10-24(32)15-27(26)33/h3-16,19,41H,17-18H2

Standard InChI Key:  MUFIZFKTQCJAHE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4063357

   2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethynyl]pyridin-2-yl]-3-(tetrazol-1-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: 577.51

Molecular Weight (Monoisotopic): 577.1537

AlogP: 5.14

#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: 6.08

CX LogD: 6.08

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -1.37

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