ID: ALA4436358
Chembl Id: CHEMBL4436358
PubChem CID: 228312
Max Phase: Preclinical
Molecular Formula: C12H24O
Molecular Weight: 184.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)C1CCCC(C(C)C)C1O
Standard InChI: InChI=1S/C12H24O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h8-13H,5-7H2,1-4H3
Standard InChI Key: XUDJZJMNVZHIJU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 184.32 | Molecular Weight (Monoisotopic): 184.1827 | AlogP: 3.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.70 | Np Likeness Score: 1.19 |
| 1. Solomon VR, Tallapragada VJ, Chebib M, Johnston GAR, Hanrahan JR.. (2019) GABA allosteric modulators: An overview of recent developments in non-benzodiazepine modulators., 171 [PMID:30928713] [10.1016/j.ejmech.2019.03.043] |
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