ID: ALA2165771

Max Phase: Preclinical

Molecular Formula: C16H17ClN2O4S

Molecular Weight: 368.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(OS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)c1

Standard InChI:  InChI=1S/C16H17ClN2O4S/c1-12-3-2-4-14(11-12)23-24(21,22)15-7-5-13(6-8-15)19-16(20)18-10-9-17/h2-8,11H,9-10H2,1H3,(H2,18,19,20)

Standard InChI Key:  ZBSHNVSXBKVEEZ-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: 368.84

Molecular Weight (Monoisotopic): 368.0598

AlogP: 3.12

#Rotatable Bonds: 6

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.58

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -1.57

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]

2. Gagné-Boulet M, Moussa H, Lacroix J, Côté MF, Masson JY, Fortin S..  (2015)  Synthesis and biological evaluation of novel N-phenyl ureidobenzenesulfonate derivatives as potential anticancer agents. Part 2. Modulation of the ring B.,  103  [PMID:26408815] [10.1016/j.ejmech.2015.09.012]

Source

Source(1):

• Scientific Literature