ID: ALA2165748

Max Phase: Preclinical

Molecular Formula: C17H20ClN3O3S

Molecular Weight: 381.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccccc1NS(=O)(=O)c1cccc(NC(=O)NCCCl)c1

Standard InChI:  InChI=1S/C17H20ClN3O3S/c1-2-13-6-3-4-9-16(13)21-25(23,24)15-8-5-7-14(12-15)20-17(22)19-11-10-18/h3-9,12,21H,2,10-11H2,1H3,(H2,19,20,22)

Standard InChI Key:  AHJNLHAQHXQVRK-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: 381.89

Molecular Weight (Monoisotopic): 381.0914

AlogP: 3.41

#Rotatable Bonds: 7

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: 7.77

CX Basic pKa:

CX LogP: 3.21

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -2.08

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