ID: ALA1438301

Max Phase: Preclinical

Molecular Formula: C12H11N3O3S3

Molecular Weight: 341.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1

Standard InChI:  InChI=1S/C12H11N3O3S3/c13-21(17,18)9-5-3-8(4-6-9)14-12(19)15-11(16)10-2-1-7-20-10/h1-7H,(H2,13,17,18)(H2,14,15,16,19)

Standard InChI Key:  TVJDNPNVZCZHNV-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: 341.44

Molecular Weight (Monoisotopic): 340.9963

AlogP: 1.52

#Rotatable Bonds: 3

Polar Surface Area: 101.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.88

CX Basic pKa:

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -2.74

References

1. PubChem BioAssay data set, 

2. Zaib S, Saeed A, Stolte K, Flörke U, Shahid M, Iqbal J..  (2014)  New aminobenzenesulfonamide-thiourea conjugates: synthesis and carbonic anhydrase inhibition and docking studies.,  78  [PMID:24681391] [10.1016/j.ejmech.2014.03.023]

3. Mahdavi M, Shirazi MS, Taherkhani R, Saeedi M, Alipour E, Moghadam FH, Moradi A, Nadri H, Emami S, Firoozpour L, Shafiee A, Foroumadi A..  (2014)  Synthesis, biological evaluation and docking study of 3-aroyl-1-(4-sulfamoylphenyl)thiourea derivatives as 15-lipoxygenase inhibitors.,  82  [PMID:24927051] [10.1016/j.ejmech.2014.05.054]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays