ID: ALA574217

Max Phase: Preclinical

Molecular Formula: C23H24N4O4S2

Molecular Weight: 484.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1sc2c(c1C(=O)NNc1ccccc1)CCCCC2)NS(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C23H24N4O4S2/c28-21(26-25-16-10-4-1-5-11-16)20-18-14-8-3-9-15-19(18)32-22(20)24-23(29)27-33(30,31)17-12-6-2-7-13-17/h1-2,4-7,10-13,25H,3,8-9,14-15H2,(H,26,28)(H2,24,27,29)

Standard InChI Key:  WWQYCYSNJIRQOD-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: 484.60

Molecular Weight (Monoisotopic): 484.1239

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 116.40

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.57

CX Basic pKa:

CX LogP: 6.05

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.87

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