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

ID: ALA4096118

PubChem CID: 89619588

Max Phase: Preclinical

Molecular Formula: C25H17F7N6O

Molecular Weight: 550.44

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H17F7N6O/c26-18-6-9-20(21(27)11-18)23(39,14-38-15-35-36-37-38)25(31,32)22-10-5-17(12-33-22)2-1-16-3-7-19(8-4-16)34-13-24(28,29)30/h3-12,15,34,39H,13-14H2

Standard InChI Key:  VDNSLSLDVQPTPX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4096118

   CID 89619588

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: 550.44

Molecular Weight (Monoisotopic): 550.1352

AlogP: 4.40

#Rotatable Bonds: 7

Polar Surface Area: 88.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.66

CX Basic pKa: 1.45

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.26

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]

Source

Source(1):

• Scientific Literature