ID: ALA338895
Chembl Id: CHEMBL338895
PubChem CID: 10638958
Max Phase: Preclinical
Molecular Formula: C16H12ClN3O2
Molecular Weight: 313.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NNc1ccccc1)C(=O)c1c[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C16H12ClN3O2/c17-10-6-7-14-12(8-10)13(9-18-14)15(21)16(22)20-19-11-4-2-1-3-5-11/h1-9,18-19H,(H,20,22)
Standard InChI Key: ZQTZZZZHPGCZMJ-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: 313.74 | Molecular Weight (Monoisotopic): 313.0618 | AlogP: 3.15 | #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: 11.34 | CX Basic pKa: ┄ | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.39 | Np Likeness Score: -1.20 |
| 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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