| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2114121
Max Phase: Preclinical
Molecular Formula: C18H16N2O2
Molecular Weight: 292.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1
Standard InChI: InChI=1S/C18H16N2O2/c1-12(13-7-3-2-4-8-13)20-18(22)17(21)15-11-19-16-10-6-5-9-14(15)16/h2-12,19H,1H3,(H,20,22)/t12-/m0/s1
Standard InChI Key: JCQKMELKMGOGMR-LBPRGKRZSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 910 Activities
Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 292.34 | Molecular Weight (Monoisotopic): 292.1212 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.08 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -0.73 |
References
| 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] |
Source
Source(1):