ID: ALA2228877

Max Phase: Preclinical

Molecular Formula: C15H21N3O

Molecular Weight: 259.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@@H](CCn1cncn1)c1ccc(OC)cc1

Standard InChI:  InChI=1S/C15H21N3O/c1-3-4-13(9-10-18-12-16-11-17-18)14-5-7-15(19-2)8-6-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1

Standard InChI Key:  SCOUYOIYHUKZFE-ZDUSSCGKSA-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: 259.35

Molecular Weight (Monoisotopic): 259.1685

AlogP: 3.26

#Rotatable Bonds: 7

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.07

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.81

References

1. Cao X, Li F, Hu M, Lu W, Yu GA, Liu SH..  (2008)  Chiral gamma-aryl-1H-1,2,4-triazole derivatives as highly potential antifungal agents: Design, synthesis, structure, and in vitro fungicidal activities.,  56  (23): [PMID:18998696] [10.1021/jf8026843]

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]

Source

Source(1):

• Scientific Literature