ID: ALA3099068

Max Phase: Preclinical

Molecular Formula: C19H17N3O

Molecular Weight: 303.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)/C(=C/c2ccccc2)n2cncn2)cc1C

Standard InChI:  InChI=1S/C19H17N3O/c1-14-8-9-17(10-15(14)2)19(23)18(22-13-20-12-21-22)11-16-6-4-3-5-7-16/h3-13H,1-2H3/b18-11-

Standard InChI Key:  YKHVUEOAZFSDAB-WQRHYEAKSA-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: 303.37

Molecular Weight (Monoisotopic): 303.1372

AlogP: 3.78

#Rotatable Bonds: 4

Polar Surface Area: 47.78

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: 1.49

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -1.07

References

1. Yin BT, Yan CY, Peng XM, Zhang SL, Rasheed S, Geng RX, Zhou CH..  (2014)  Synthesis and biological evaluation of α-triazolyl chalcones as a new type of potential antimicrobial agents and their interaction with calf thymus DNA and human serum albumin.,  71  [PMID:24291568] [10.1016/j.ejmech.2012.09.047]

Source

Source(1):

• Scientific Literature