ID: ALA2165777

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O4S

Molecular Weight: 382.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccccc1OS(=O)(=O)c1cccc(NC(=O)NCCCl)c1

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

Standard InChI Key:  JZABDTQECQGZTK-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: 12.92

CX Basic pKa:

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.54

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