ID: ALA211043
Chembl Id: CHEMBL211043
PubChem CID: 11544246
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@H]3C(=C4CC[C@@H](O)C[C@@]4(C)[C@H]3O)CC[C@]12C
Standard InChI: InChI=1S/C20H30O3/c1-11(21)14-6-7-16-17-13(8-9-19(14,16)2)15-5-4-12(22)10-20(15,3)18(17)23/h12,14,16-18,22-23H,4-10H2,1-3H3/t12-,14-,16+,17-,18+,19-,20-/m1/s1
Standard InChI Key: YNHDWCRFSTVJQS-YJDWCWRUSA-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: Small molecule | 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: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 3.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 2.55 |
| 1. Suñol C, García DA, Bujons J, Kristofíková Z, Matyás L, Babot Z, Kasal A.. (2006) Activity of B-nor analogues of neurosteroids on the GABA(A) receptor in primary neuronal cultures., 49 (11): [PMID:16722640] [10.1021/jm060002f] |
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