ID: ALA3099070

Max Phase: Preclinical

Molecular Formula: C17H11Cl2N3O

Molecular Weight: 344.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C(=C/c1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H11Cl2N3O/c18-14-5-1-12(2-6-14)9-16(22-11-20-10-21-22)17(23)13-3-7-15(19)8-4-13/h1-11H/b16-9-

Standard InChI Key:  DSPDMIIULOPNJT-SXGWCWSVSA-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: 344.20

Molecular Weight (Monoisotopic): 343.0279

AlogP: 4.47

#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: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.52

Np Likeness Score: -0.97

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