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

ID: ALA124323

Chembl Id: CHEMBL124323

PubChem CID: 10851510

Max Phase: Preclinical

Molecular Formula: C16H12FN3O2

Molecular Weight: 297.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NNc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C16H12FN3O2/c17-10-5-7-11(8-6-10)19-20-16(22)15(21)13-9-18-14-4-2-1-3-12(13)14/h1-9,18-19H,(H,20,22)

Standard InChI Key:  HFZBCPKCQQTBLG-UHFFFAOYSA-N

Associated Targets(non-human)

GABRA2 GABA-A receptor; anion channel (910 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 297.29Molecular Weight (Monoisotopic): 297.0914AlogP: 2.63#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: 11.36CX Basic pKa: CX LogP: 3.03CX LogD: 3.03
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.39Np Likeness Score: -1.26

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