2-(6-(Cyclopentylamino)-9H-purin-2-yl)benzo[d]isothiazol-3(2H)-one Hydrochloride

ID: ALA5196716

Chembl Id: CHEMBL5196716

PubChem CID: 168284404

Max Phase: Preclinical

Molecular Formula: C17H17ClN6OS

Molecular Weight: 352.42

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.O=c1c2ccccc2sn1-c1nc(NC2CCCC2)c2nc[nH]c2n1

Standard InChI:  InChI=1S/C17H16N6OS.ClH/c24-16-11-7-3-4-8-12(11)25-23(16)17-21-14-13(18-9-19-14)15(22-17)20-10-5-1-2-6-10;/h3-4,7-10H,1-2,5-6H2,(H2,18,19,20,21,22);1H

Standard InChI Key:  WJHXECYQSSEITB-UHFFFAOYSA-N

Associated Targets(Human)

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKCA Tchem Protein kinase C alpha (5923 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKCB Tchem Protein kinase C beta (4071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKCQ Tchem Protein kinase C theta (3319 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

4T1 (1737 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 352.42Molecular Weight (Monoisotopic): 352.1106AlogP: 3.07#Rotatable Bonds: 3
Polar Surface Area: 88.49Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.59CX Basic pKa: 1.98CX LogP: 3.07CX LogD: 3.07
Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.59Np Likeness Score: -1.01

References

1. Bijian K, Wernic D, Nivedha AK, Su J, Lim FPL, Miron CE, Amzil H, Moitessier N, Alaoui-Jamali MA..  (2022)  Novel Aurora A and Protein Kinase C (α, β1, β2, and θ) Multitarget Inhibitors: Impact of Selenium Atoms on the Potency and Selectivity.,  65  (4.0): [PMID:35167283] [10.1021/acs.jmedchem.1c01031]

Source