ID: ALA2229714

Max Phase: Preclinical

Molecular Formula: C16H23N3

Molecular Weight: 257.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H23N3/c1-3-4-5-15(10-11-19-13-17-12-18-19)16-8-6-14(2)7-9-16/h6-9,12-13,15H,3-5,10-11H2,1-2H3/t15-/m0/s1

Standard InChI Key:  YVBGZEAQOXYMBE-HNNXBMFYSA-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: 257.38

Molecular Weight (Monoisotopic): 257.1892

AlogP: 3.95

#Rotatable Bonds: 7

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: 4.31

CX LogD: 4.31

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -0.88

References

1. 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]

2. Cao X, Wang W, Wang S, Bao L..  (2017)  Asymmetric synthesis of novel triazole derivatives and their in vitro antiviral activity and mechanism of action.,  139  [PMID:28858766] [10.1016/j.ejmech.2017.08.057]

Source

Source(1):

• Scientific Literature