ID: ALA127484
Chembl Id: CHEMBL127484
PubChem CID: 10616376
Max Phase: Preclinical
Molecular Formula: C16H12ClN3O3
Molecular Weight: 329.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NNc1ccc(O)cc1)C(=O)c1c[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C16H12ClN3O3/c17-9-1-6-14-12(7-9)13(8-18-14)15(22)16(23)20-19-10-2-4-11(21)5-3-10/h1-8,18-19,21H,(H,20,23)
Standard InChI Key: QBZSPARQTCRMLN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 329.74 | Molecular Weight (Monoisotopic): 329.0567 | AlogP: 2.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.04 | CX Basic pKa: ┄ | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.26 | Np Likeness Score: -0.87 |
| 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] |
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