| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2051966
Max Phase: Preclinical
Molecular Formula: C13H10N2O2
Molecular Weight: 226.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [2H]C([2H])([2H])OC(=O)c1cc2c3ccccc3nc-2c[nH]1
Standard InChI: InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,14H,1H3/i1D3
Standard InChI Key: QWTPDNZHVXAYRX-FIBGUPNXSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 910 Activities
Molecule Features
| 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 |
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: 226.24 | Molecular Weight (Monoisotopic): 226.0742 | AlogP: 2.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.77 | CX Basic pKa: 3.72 | CX LogP: 2.51 | CX LogD: 2.49 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -0.51 |
References
| 1. Lippke KP, Schunack WG, Wenning W, Müller WE.. (1983) beta-Carbolines as benzodiazepine receptor ligands. 1. Synthesis and benzodiazepine receptor interaction of esters of beta-carboline-3-carboxylic acid., 26 (4): [PMID:6300400] [10.1021/jm00358a008] |
Source
Source(1):