(2R,3S)-3-(1-(4-chloro-2-fluorophenyl)-1H-1,2,3-triazol-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

ID: ALA5187273

Chembl Id: CHEMBL5187273

PubChem CID: 145150183

Max Phase: Preclinical

Molecular Formula: C20H16ClF3N6O

Molecular Weight: 448.84

Names and Identifiers

Canonical SMILES:  C[C@@H](c1cn(-c2ccc(Cl)cc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C20H16ClF3N6O/c1-12(18-8-30(28-27-18)19-5-2-13(21)6-17(19)24)20(31,9-29-11-25-10-26-29)15-4-3-14(22)7-16(15)23/h2-8,10-12,31H,9H2,1H3/t12-,20+/m0/s1

Standard InChI Key:  MJTYFRXZEQXMIA-FKIZINRSSA-N

Alternative Forms

1. Parent:

   

   ALA5187273

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 448.84

Molecular Weight (Monoisotopic): 448.1026

AlogP: 3.62

#Rotatable Bonds: 6

Polar Surface Area: 81.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.70

CX Basic pKa: 2.01

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.59

References

1. Ni T, Xie F, Hao Y, Li L, Zhu S, Wu H, Chi X, Yan L, Jiang Y, Zhang D..  (2022)  Discovery of Novel Orally Bioavailable Triazoles with Potent and Broad-Spectrum Antifungal Activity In Vitro and In Vivo.,  65  (24.0): [PMID:36512715] [10.1021/acs.jmedchem.2c01497]

Source

Source(1):

• Scientific Literature