(5-Chloro-1H-indol-3-yl)-oxo-acetic acid N'-(4-chloro-phenyl)-hydrazide

ID: ALA123618

Chembl Id: CHEMBL123618

PubChem CID: 10665369

Max Phase: Preclinical

Molecular Formula: C16H11Cl2N3O2

Molecular Weight: 348.19

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NNc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccc(Cl)cc12

Standard InChI:  InChI=1S/C16H11Cl2N3O2/c17-9-1-4-11(5-2-9)20-21-16(23)15(22)13-8-19-14-6-3-10(18)7-12(13)14/h1-8,19-20H,(H,21,23)

Standard InChI Key:  SDFVTNAPGPFQLW-UHFFFAOYSA-N

Associated Targets(non-human)

GABRA2 GABA-A receptor; anion channel (910 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: 348.19Molecular Weight (Monoisotopic): 347.0228AlogP: 3.80#Rotatable Bonds: 4
Polar Surface Area: 73.99Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 10.97CX Basic pKa: CX LogP: 4.09CX LogD: 4.09
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.38Np Likeness Score: -1.17

References

1. Da Settimo A, Primofiore G, Da Settimo F, Marini AM, Novellino E, Greco G, Gesi M, Martini C, Giannaccini G, Lucacchini A..  (1998)  N'-Phenylindol-3-ylglyoxylohydrazide derivatives: synthesis, structure-activity relationships, molecular modeling studies, and pharmacological action on brain benzodiazepine receptors.,  41  (20): [PMID:9748357] [10.1021/jm9800301]

Source