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

ID: ALA4087982

PubChem CID: 71621649

Max Phase: Preclinical

Molecular Formula: C23H14ClF4N5O

Molecular Weight: 487.84

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H14ClF4N5O/c24-17-6-3-15(4-7-17)1-2-16-5-10-21(29-12-16)23(27,28)22(34,13-33-14-30-31-32-33)19-9-8-18(25)11-20(19)26/h3-12,14,34H,13H2

Standard InChI Key:  VKXSUDZZGJSCOW-UHFFFAOYSA-N

Molfile:  

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   26.8666   -7.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8898   -7.6171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.9996   -7.6071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4087982

   1-[5-[2-(4-Chlorophenyl)ethynyl]pyridin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-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: 487.84

Molecular Weight (Monoisotopic): 487.0823

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 76.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.66

CX Basic pKa: 0.32

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.66

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