ID: ALA2165747

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O3S

Molecular Weight: 367.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1NS(=O)(=O)c1cccc(NC(=O)NCCCl)c1

Standard InChI:  InChI=1S/C16H18ClN3O3S/c1-12-5-2-3-8-15(12)20-24(22,23)14-7-4-6-13(11-14)19-16(21)18-10-9-17/h2-8,11,20H,9-10H2,1H3,(H2,18,19,21)

Standard InChI Key:  VRTXVDMGOUHHLC-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: 367.86

Molecular Weight (Monoisotopic): 367.0757

AlogP: 3.16

#Rotatable Bonds: 6

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: 7.79

CX Basic pKa:

CX LogP: 2.77

CX LogD: 2.64

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -2.25

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