2-(3,4-Dihydroxy-phenyl)-benzothiazole-5,6-diol

ID: ALA46786

Chembl Id: CHEMBL46786

PubChem CID: 135524474

Max Phase: Preclinical

Molecular Formula: C13H9NO4S

Molecular Weight: 275.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(-c2nc3cc(O)c(O)cc3s2)cc1O

Standard InChI:  InChI=1S/C13H9NO4S/c15-8-2-1-6(3-9(8)16)13-14-7-4-10(17)11(18)5-12(7)19-13/h1-5,15-18H

Standard InChI Key:  IXGOFNTYRMOWLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA46786

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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: 275.29

Molecular Weight (Monoisotopic): 275.0252

AlogP: 2.79

#Rotatable Bonds: 1

Polar Surface Area: 93.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.13

CX Basic pKa: 2.87

CX LogP: 2.92

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.51

Np Likeness Score: -0.73

References

1. Stevens MF, McCall CJ, Lelieveld P, Alexander P, Richter A, Davies DE..  (1994)  Structural studies on bioactive compounds. 23. Synthesis of polyhydroxylated 2-phenylbenzothiazoles and a comparison of their cytotoxicities and pharmacological properties with genistein and quercetin.,  37  (11): [PMID:8201603] [10.1021/jm00037a020]

Source

Source(1):

• Scientific Literature