4-(4-(4-hydroxy-2-oxo-2H-chromen-3-yl)thiazol-2-ylamino)benzenesulfonic acid

ID: ALA2048091

Chembl Id: CHEMBL2048091

PubChem CID: 54742494

Max Phase: Preclinical

Molecular Formula: C18H12N2O6S2

Molecular Weight: 416.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2c(O)c1-c1csc(Nc2ccc(S(=O)(=O)O)cc2)n1

Standard InChI:  InChI=1S/C18H12N2O6S2/c21-16-12-3-1-2-4-14(12)26-17(22)15(16)13-9-27-18(20-13)19-10-5-7-11(8-6-10)28(23,24)25/h1-9,21H,(H,19,20)(H,23,24,25)

Standard InChI Key:  QJEKPQNZLDWJKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2048091

   4-[[4-(4-Hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid

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: 416.44

Molecular Weight (Monoisotopic): 416.0137

AlogP: 3.61

#Rotatable Bonds: 4

Polar Surface Area: 129.73

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.51

CX Basic pKa: ┄

CX LogP: 0.84

CX LogD: -0.86

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.34

Np Likeness Score: -0.92

References

1. Mladenović M, Mihailović M, Bogojević D, Vuković N, Sukdolak S, Matić S, Nićiforović N, Mihailović V, Mašković P, Vrvić MM, Solujić S..  (2012)  Biochemical and pharmacological evaluation of 4-hydroxychromen-2-ones bearing polar C-3 substituents as anticoagulants.,  54  [PMID:22633008] [10.1016/j.ejmech.2012.04.036]

Source

Source(1):

• Scientific Literature