2-[6-(imidazolin-2-yl)-benzothiazol-2-yl]isoindolin-1-one hydrochloride

ID: ALA4225687

Chembl Id: CHEMBL4225687

PubChem CID: 145968075

Max Phase: Preclinical

Molecular Formula: C18H15ClN4OS

Molecular Weight: 334.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C1c2ccccc2CN1c1nc2ccc(C3=NCCN3)cc2s1

Standard InChI:  InChI=1S/C18H14N4OS.ClH/c23-17-13-4-2-1-3-12(13)10-22(17)18-21-14-6-5-11(9-15(14)24-18)16-19-7-8-20-16;/h1-6,9H,7-8,10H2,(H,19,20);1H

Standard InChI Key:  DQSUCSDIXQGCEO-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

Calculated Properties

Molecular Weight: 334.40

Molecular Weight (Monoisotopic): 334.0888

AlogP: 2.81

#Rotatable Bonds: 2

Polar Surface Area: 57.59

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.02

CX Basic pKa: 8.94

CX LogP: 2.76

CX LogD: 1.26

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.19

References

1. Sović I, Jambon S, Kraljević Pavelić S, Markova-Car E, Ilić N, Depauw S, David-Cordonnier MH, Karminski-Zamola G..  (2018)  Synthesis, antitumor activity and DNA binding features of benzothiazolyl and benzimidazolyl substituted isoindolines.,  26  (8): [PMID:29519603] [10.1016/j.bmc.2018.02.045]

Source

Source(1):

• Scientific Literature