N-(3-chlorobenzylidene)benzo[d]isothiazol-3-amin

ID: ALA2397705

Chembl Id: CHEMBL2397705

PubChem CID: 511721

Max Phase: Preclinical

Molecular Formula: C14H9ClN2S

Molecular Weight: 272.76

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Clc1cccc(/C=N\c2nsc3ccccc23)c1

Standard InChI:  InChI=1S/C14H9ClN2S/c15-11-5-3-4-10(8-11)9-16-14-12-6-1-2-7-13(12)18-17-14/h1-9H/b16-9-

Standard InChI Key:  OHLKLNXASMACLD-SXGWCWSVSA-N

Alternative Forms

Associated Targets(Human)

WIL2-NS (170 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-SB (186 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MT4 (17854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 272.76Molecular Weight (Monoisotopic): 272.0175AlogP: 4.70#Rotatable Bonds: 2
Polar Surface Area: 25.25Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 5.11CX LogD: 5.11
Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.62Np Likeness Score: -1.77

References

1. Sztanke K, Maziarka A, Osinka A, Sztanke M..  (2013)  An insight into synthetic Schiff bases revealing antiproliferative activities in vitro.,  21  (13): [PMID:23673213] [10.1016/j.bmc.2013.04.037]

Source