2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate

ID: ALA3990589

Chembl Id: CHEMBL3990589

Cas Number: 90268-11-4

PubChem CID: 79954

Max Phase: Preclinical

Molecular Formula: C21H15N3O3S3

Molecular Weight: 453.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(-c3ccc4nc(-c5ccc(N)cc5)sc4c3)sc2c1S(=O)(=O)O

Standard InChI:  InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)

Standard InChI Key:  CTPFWVHDVOKBSN-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA3990589

   Primuline

2. Parent:

   

   ALA3990589

   [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-

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: 453.57

Molecular Weight (Monoisotopic): 453.0276

AlogP: 5.38

#Rotatable Bonds: 3

Polar Surface Area: 106.17

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -2.99

CX Basic pKa: 3.20

CX LogP: 4.72

CX LogD: 2.80

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -1.19

References

1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2022)  Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease.,  58  [PMID:35189560] [10.1016/j.bmc.2021.116577]

Source

Source(1):

• Scientific Literature