ID: ALA74589
Chembl Id: CHEMBL74589
PubChem CID: 10591254
Max Phase: Preclinical
Molecular Formula: C17H13ClN2O2
Molecular Weight: 312.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C17H13ClN2O2/c18-12-6-7-15-13(8-12)14(10-19-15)16(21)17(22)20-9-11-4-2-1-3-5-11/h1-8,10,19H,9H2,(H,20,22)
Standard InChI Key: BDGWCPYUERFMMY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 312.76 | Molecular Weight (Monoisotopic): 312.0666 | AlogP: 3.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.87 | CX Basic pKa: ┄ | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -1.04 |
| 1. Primofiore G, Settimo FD, Taliani S, Marini AM, Novellino E, Greco G, Lavecchia A, Besnard F, Trincavelli L, Costa B, Martini C.. (2001) Novel N-(arylalkyl)indol-3-ylglyoxylylamides targeted as ligands of the benzodiazepine receptor: synthesis, biological evaluation, and molecular modeling analysis of the structure-activity relationships., 44 (14): [PMID:11428922] [10.1021/jm010827j] |
| 2. 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] |
| 3. Da Settimo A, Primofiore G, Da Settimo F, Marini AM, Novellino E, Greco G, Martini C, Giannaccini G, Lucacchini A.. (1996) Synthesis, structure-activity relationships, and molecular modeling studies of N-(indol-3-ylglyoxylyl)benzylamine derivatives acting at the benzodiazepine receptor., 39 (26): [PMID:8978839] [10.1021/jm960240i] |
| 4. Amat L, Carbó-Dorca R, Ponec R.. (1999) Simple linear QSAR models based on quantum similarity measures., 42 (25): [PMID:10602702] [10.1021/jm9910728] |
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