ID: ALA3099079

Max Phase: Preclinical

Molecular Formula: C21H19FN4O

Molecular Weight: 362.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1N1CCCC1

Standard InChI:  InChI=1S/C21H19FN4O/c22-17-8-9-18(19(13-17)25-10-4-5-11-25)21(27)20(26-15-23-14-24-26)12-16-6-2-1-3-7-16/h1-3,6-9,12-15H,4-5,10-11H2/b20-12-

Standard InChI Key:  ONWRWAOKEMCQKO-NDENLUEZSA-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: 362.41

Molecular Weight (Monoisotopic): 362.1543

AlogP: 3.90

#Rotatable Bonds: 5

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.44

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.25

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