4-(4-(4-Hydroxyphenyl)thiazol-2-ylamino)benzenesulfonamide

ID: ALA549321

Chembl Id: CHEMBL549321

PubChem CID: 973041

Max Phase: Preclinical

Molecular Formula: C15H13N3O3S2

Molecular Weight: 347.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1

Standard InChI:  InChI=1S/C15H13N3O3S2/c16-23(20,21)13-7-3-11(4-8-13)17-15-18-14(9-22-15)10-1-5-12(19)6-2-10/h1-9,19H,(H,17,18)(H2,16,20,21)

Standard InChI Key:  FGKVCWDGKBIRKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA549321

   4-(4-(4-Hydroxyphenyl)thiazol-2-ylamino)benzenesulfonamide

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

Calculated Properties

Molecular Weight: 347.42

Molecular Weight (Monoisotopic): 347.0398

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 105.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 1.88

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -1.73

References

1. Heng S, Gryncel KR, Kantrowitz ER..  (2009)  A library of novel allosteric inhibitors against fructose 1,6-bisphosphatase.,  17  (11): [PMID:19419876] [10.1016/j.bmc.2009.04.030]

2. Heng S, Gryncel KR, Kantrowitz ER..  (2009)  A library of novel allosteric inhibitors against fructose 1,6-bisphosphatase.,  17  (11): [PMID:19419876] [10.1016/j.bmc.2009.04.030]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays