ID: ALA2165745

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O4S

Molecular Weight: 382.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccccc1OS(=O)(=O)c1ccc(NC(=O)NCCCl)cc1

Standard InChI:  InChI=1S/C17H19ClN2O4S/c1-2-13-5-3-4-6-16(13)24-25(22,23)15-9-7-14(8-10-15)20-17(21)19-12-11-18/h3-10H,2,11-12H2,1H3,(H2,19,20,21)

Standard InChI Key:  GAEFXMHVYQHJDM-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: 382.87

Molecular Weight (Monoisotopic): 382.0754

AlogP: 3.38

#Rotatable Bonds: 7

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: 3.94

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.34

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