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

ID: ALA126778

Chembl Id: CHEMBL126778

PubChem CID: 10592627

Max Phase: Preclinical

Molecular Formula: C16H11ClFN3O2

Molecular Weight: 331.73

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H11ClFN3O2/c17-9-1-6-14-12(7-9)13(8-19-14)15(22)16(23)21-20-11-4-2-10(18)3-5-11/h1-8,19-20H,(H,21,23)

Standard InChI Key:  NQDOXBLKKVGCCM-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: 331.73Molecular Weight (Monoisotopic): 331.0524AlogP: 3.29#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: 10.96CX Basic pKa: CX LogP: 3.63CX LogD: 3.63
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.39Np Likeness Score: -1.49

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