| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA543334
Max Phase: Preclinical
Molecular Formula: C8H19ClN2O
Molecular Weight: 158.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)CCCN.Cl
Standard InChI: InChI=1S/C8H18N2O.ClH/c1-2-3-7-10-8(11)5-4-6-9;/h2-7,9H2,1H3,(H,10,11);1H
Standard InChI Key: VRYPZSHOCWVICC-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 216 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: 158.24 | Molecular Weight (Monoisotopic): 158.1419 | AlogP: 0.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.12 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.99 | CX LogP: 0.12 | CX LogD: -2.34 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.56 | Np Likeness Score: -0.54 |
References
| 1. Carlier PR, Chow ES, Barlow RL, Bloomquist JR.. (2002) Discovery of non-zwitterionic GABA(A) receptor full agonists and a superagonist., 12 (15): [PMID:12113824] [10.1016/s0960-894x(02)00299-8] |
Source
Source(1):