ID: ALA3099075

Max Phase: Preclinical

Molecular Formula: C18H13F2N3O2

Molecular Weight: 341.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C(/C(=O)c2ccc(F)cc2F)n2cncn2)cc1

Standard InChI:  InChI=1S/C18H13F2N3O2/c1-25-14-5-2-12(3-6-14)8-17(23-11-21-10-22-23)18(24)15-7-4-13(19)9-16(15)20/h2-11H,1H3/b17-8-

Standard InChI Key:  YTPIMXUVVFPPPN-IUXPMGMMSA-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: 341.32

Molecular Weight (Monoisotopic): 341.0976

AlogP: 3.45

#Rotatable Bonds: 5

Polar Surface Area: 57.01

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: 1.49

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.53

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