ID: ALA576577

Max Phase: Preclinical

Molecular Formula: C23H23BrN4O4S2

Molecular Weight: 563.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1sc2c(c1C(=O)NNc1ccc(Br)cc1)CCCCC2)NS(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C23H23BrN4O4S2/c24-15-11-13-16(14-12-15)26-27-21(29)20-18-9-5-2-6-10-19(18)33-22(20)25-23(30)28-34(31,32)17-7-3-1-4-8-17/h1,3-4,7-8,11-14,26H,2,5-6,9-10H2,(H,27,29)(H2,25,28,30)

Standard InChI Key:  QCJYYJIEIPCKRS-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: 563.50

Molecular Weight (Monoisotopic): 562.0344

AlogP: 5.05

#Rotatable Bonds: 6

Polar Surface Area: 116.40

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.57

CX Basic pKa:

CX LogP: 6.82

CX LogD: 5.88

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -1.94

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