ID: ALA574186

Max Phase: Preclinical

Molecular Formula: C17H16N2O4S2

Molecular Weight: 376.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c2sc3c(c2c(=O)n1S(=O)(=O)c1ccccc1)CCCCC3

Standard InChI:  InChI=1S/C17H16N2O4S2/c20-16-14-12-9-5-2-6-10-13(12)24-15(14)18-17(21)19(16)25(22,23)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,21)

Standard InChI Key:  LEOJVQWHGWJZIX-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: 376.46

Molecular Weight (Monoisotopic): 376.0551

AlogP: 2.26

#Rotatable Bonds: 2

Polar Surface Area: 89.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.63

CX Basic pKa:

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -1.57

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