2-Propylphenyl3-[3-(2-Chloroethyl)ureido]-benzenesulfonate

ID: ALA2165778

Chembl Id: CHEMBL2165778

PubChem CID: 60171068

Max Phase: Preclinical

Molecular Formula: C18H21ClN2O4S

Molecular Weight: 396.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1ccccc1OS(=O)(=O)c1cccc(NC(=O)NCCCl)c1

Standard InChI:  InChI=1S/C18H21ClN2O4S/c1-2-6-14-7-3-4-10-17(14)25-26(23,24)16-9-5-8-15(13-16)21-18(22)20-12-11-19/h3-5,7-10,13H,2,6,11-12H2,1H3,(H2,20,21,22)

Standard InChI Key:  SXMYYRIVUUIUQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2165778

   (2-Propylphenyl) 3-(2-chloroethylcarbamoylamino)benzenesulfonate

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

Calculated Properties

Molecular Weight: 396.90

Molecular Weight (Monoisotopic): 396.0911

AlogP: 3.77

#Rotatable Bonds: 8

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.92

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.37

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