ID: ALA75212
Chembl Id: CHEMBL75212
PubChem CID: 10785539
Max Phase: Preclinical
Molecular Formula: C19H17ClN2O4
Molecular Weight: 372.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc(Cl)cc23)cc1OC
Standard InChI: InChI=1S/C19H17ClN2O4/c1-25-16-6-3-11(7-17(16)26-2)9-22-19(24)18(23)14-10-21-15-5-4-12(20)8-13(14)15/h3-8,10,21H,9H2,1-2H3,(H,22,24)
Standard InChI Key: WPJDKKSDGLIQQB-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: 372.81 | Molecular Weight (Monoisotopic): 372.0877 | AlogP: 3.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.74 | CX Basic pKa: ┄ | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.81 |
| 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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