ID: ALA3589999

Max Phase: Preclinical

Molecular Formula: C17H15ClN2O

Molecular Weight: 298.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NCCN1c1ccc(/C=C\c2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C17H15ClN2O/c18-15-3-1-2-14(12-15)5-4-13-6-8-16(9-7-13)20-11-10-19-17(20)21/h1-9,12H,10-11H2,(H,19,21)/b5-4-

Standard InChI Key:  SISPSSONFJACCX-PLNGDYQASA-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: 298.77

Molecular Weight (Monoisotopic): 298.0873

AlogP: 4.04

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -1.25

References

1. Gagné-Boulet M, Fortin S, Lacroix J, Lefebvre CA, Côté MF, C-Gaudreault R..  (2015)  Styryl-N-phenyl-N'-(2-chloroethyl)ureas and styrylphenylimidazolidin-2-ones as new potent microtubule-disrupting agents using combretastatin A-4 as model.,  100  [PMID:26069928] [10.1016/j.ejmech.2015.05.034]

Source

Source(1):

• Scientific Literature