ID: ALA2165749

Max Phase: Preclinical

Molecular Formula: C18H22ClN3O3S

Molecular Weight: 395.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1ccccc1NS(=O)(=O)c1cccc(NC(=O)NCCCl)c1

Standard InChI:  InChI=1S/C18H22ClN3O3S/c1-2-6-14-7-3-4-10-17(14)22-26(24,25)16-9-5-8-15(13-16)21-18(23)20-12-11-19/h3-5,7-10,13,22H,2,6,11-12H2,1H3,(H2,20,21,23)

Standard InChI Key:  CPJMEWBIYDFDKJ-UHFFFAOYSA-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: 395.91

Molecular Weight (Monoisotopic): 395.1070

AlogP: 3.80

#Rotatable Bonds: 8

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.76

CX Basic pKa:

CX LogP: 3.66

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.92

References

1. Turcotte V, Fortin S, Vevey F, Coulombe Y, Lacroix J, Côté MF, Masson JY, C-Gaudreault R..  (2012)  Synthesis, biological evaluation, and structure-activity relationships of novel substituted N-phenyl ureidobenzenesulfonate derivatives blocking cell cycle progression in S-phase and inducing DNA double-strand breaks.,  55  (13): [PMID:22694057] [10.1021/jm3006492]

Source

Source(1):

• Scientific Literature