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(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)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 348.19 | Molecular Weight (Monoisotopic): 347.0228 | AlogP: 3.80 | #Rotatable Bonds: 4 |
Polar Surface Area: 73.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.97 | CX Basic pKa: ┄ | CX LogP: 4.09 | CX LogD: 4.09 |
Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np 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] |