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ID: ALA1203388
Max Phase: Preclinical
Molecular Formula: C19H19ClN2O2
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(OCc1ccccc1)C1Cc2c([nH]c3ccccc23)CN1
Standard InChI: InChI=1S/C19H18N2O2.ClH/c22-19(23-12-13-6-2-1-3-7-13)17-10-15-14-8-4-5-9-16(14)21-18(15)11-20-17;/h1-9,17,20-21H,10-12H2;1H
Standard InChI Key: ZATADMCICWFHHJ-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 910 Activities
GABA-A receptor; anion channel 216 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 306.37 | Molecular Weight (Monoisotopic): 306.1368 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.21 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -0.02 |
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):