ID: ALA2228871

Max Phase: Preclinical

Molecular Formula: C14H19N3O

Molecular Weight: 245.33

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H19N3O/c1-3-12(8-9-17-11-15-10-16-17)13-4-6-14(18-2)7-5-13/h4-7,10-12H,3,8-9H2,1-2H3/t12-/m0/s1

Standard InChI Key:  XTFHBRLCGCCBDB-LBPRGKRZSA-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: 245.33

Molecular Weight (Monoisotopic): 245.1528

AlogP: 2.87

#Rotatable Bonds: 6

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: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: -0.92

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]

3. 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