ID: ALA2165779

Max Phase: Preclinical

Molecular Formula: C15H15ClN2O5S

Molecular Weight: 370.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCl)Nc1cccc(S(=O)(=O)Oc2ccc(O)cc2)c1

Standard InChI:  InChI=1S/C15H15ClN2O5S/c16-8-9-17-15(20)18-11-2-1-3-14(10-11)24(21,22)23-13-6-4-12(19)5-7-13/h1-7,10,19H,8-9H2,(H2,17,18,20)

Standard InChI Key:  OVTACEUMKCSRKJ-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: 370.81

Molecular Weight (Monoisotopic): 370.0390

AlogP: 2.52

#Rotatable Bonds: 6

Polar Surface Area: 104.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.26

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