ID: ALA573057

Max Phase: Preclinical

Molecular Formula: C17H20N4O4S2

Molecular Weight: 408.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  NNC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCCCC2

Standard InChI:  InChI=1S/C17H20N4O4S2/c18-20-15(22)14-12-9-5-2-6-10-13(12)26-16(14)19-17(23)21-27(24,25)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,18H2,(H,20,22)(H2,19,21,23)

Standard InChI Key:  OEOJRNQLBGYGKM-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: 408.51

Molecular Weight (Monoisotopic): 408.0926

AlogP: 2.13

#Rotatable Bonds: 4

Polar Surface Area: 130.39

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.60

CX Basic pKa: 2.36

CX LogP: 3.47

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.27

Np Likeness Score: -1.96

References

1. El-Sherbeny MA, Abdel-Aziz AA, Ahmed MA..  (2010)  Synthesis and antitumor evaluation of novel diarylsulfonylurea derivatives: molecular modeling applications.,  45  (2): [PMID:19939520] [10.1016/j.ejmech.2009.11.014]

Source

Source(1):

• Scientific Literature