| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4572583
Max Phase: Preclinical
Molecular Formula: C15H13N
Molecular Weight: 207.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(C#N)=C\c1ccc(C)c2ccccc12
Standard InChI: InChI=1S/C15H13N/c1-11(10-16)9-13-8-7-12(2)14-5-3-4-6-15(13)14/h3-9H,1-2H3/b11-9+
Standard InChI Key: WMDIKNFCQSFTCM-PKNBQFBNSA-N
Associated Targets(Human)
GABA-A receptor; alpha-1/beta-3/gamma-2 1565 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 207.28 | Molecular Weight (Monoisotopic): 207.1048 | AlogP: 4.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.79 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -0.19 |
References
| 1. Stadler M, Monticelli S, Seidel T, Luger D, Salzer I, Boehm S, Holzer W, Schwarzer C, Urban E, Khom S, Langer T, Pace V, Hering S.. (2018) Design, Synthesis, and Pharmacological Evaluation of Novel β2/3 Subunit-Selective γ-Aminobutyric Acid Type A (GABAA) Receptor Modulators., 62 (1): [PMID:30289721] [10.1021/acs.jmedchem.8b00859] |
Source
Source(1):