ID: ALA551746

Max Phase: Preclinical

Molecular Formula: C15H17Cl2N3O

Molecular Weight: 326.23

Molecule Type: Small molecule

Representations

Synonyms (1): Diniconazole
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)(C)C(O)/C(=C/c1ccc(Cl)cc1Cl)n1cncn1

Standard InChI:  InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6-

Standard InChI Key:  FBOUIAKEJMZPQG-MLPAPPSSSA-N

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

Properties

Molecular Weight: 326.23

Molecular Weight (Monoisotopic): 325.0749

AlogP: 3.99

#Rotatable Bonds: 3

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.66

CX Basic pKa: 1.58

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -0.95

References

1. Ming ZH, Xu SZ, Zhou L, Ding MW, Yang JY, Yang S, Xiao WJ..  (2009)  Organocatalytic synthesis and sterol 14alpha-demethylase binding interactions of enantioriched 3-(1H-1,2,4-triazol-1-yl)butyl benzoates.,  19  (14): [PMID:19329311] [10.1016/j.bmcl.2009.03.028]

2. Cao X, Hu M, Zhang J, Li F, Yang Y, Liu D, Liu SH..  (2009)  Determination of stereoselective interaction between enantiomers of chiral gamma-aryl-1H-1,2,4-triazole derivatives and Penicillium digitatum.,  57  (15): [PMID:19572650] [10.1021/jf901554x]

3. Zhang J, Zhao L, Zhang J, Han R, Li S, Yuan Y, Wan J, Xiao W, Liu D..  (2010)  Optimised expression and spectral analysis of the target enzyme CYP51 from Penicillium digitatum with possible new DMI fungicides.,  66  (12): [PMID:20824690] [10.1002/ps.2021]

Source

Source(1):

• Scientific Literature