ID: ALA2228873

Max Phase: Preclinical

Molecular Formula: C14H19N3

Molecular Weight: 229.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@@H](CCn1cncn1)c1ccccc1

Standard InChI:  InChI=1S/C14H19N3/c1-2-6-13(14-7-4-3-5-8-14)9-10-17-12-15-11-16-17/h3-5,7-8,11-13H,2,6,9-10H2,1H3/t13-/m0/s1

Standard InChI Key:  SZFARRKCEJVIPE-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: 229.33

Molecular Weight (Monoisotopic): 229.1579

AlogP: 3.25

#Rotatable Bonds: 6

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.07

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -0.91

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