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

ID: ALA4224838

Chembl Id: CHEMBL4224838

PubChem CID: 145970316

Max Phase: Preclinical

Molecular Formula: C19H19ClN4OS

Molecular Weight: 350.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NC(=N)c1ccc2nc(N3Cc4ccccc4C3=O)sc2c1.Cl

Standard InChI:  InChI=1S/C19H18N4OS.ClH/c1-11(2)21-17(20)12-7-8-15-16(9-12)25-19(22-15)23-10-13-5-3-4-6-14(13)18(23)24;/h3-9,11H,10H2,1-2H3,(H2,20,21);1H

Standard InChI Key:  NFKYTQXRJILJKS-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: 350.45

Molecular Weight (Monoisotopic): 350.1201

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 69.08

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.02

CX Basic pKa: 10.58

CX LogP: 3.48

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.25

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