ID: ALA3108965
Chembl Id: CHEMBL3108965
Cas Number: 27741-16-8
PubChem CID: 20758703
Max Phase: Preclinical
Molecular Formula: C19H30O2
Molecular Weight: 290.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC(=O)C2
Standard InChI: InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-13,15-17,20H,3-11H2,1-2H3/t12-,13+,15+,16-,17-,18+,19-/m0/s1
Standard InChI Key: WDSIJVKJXHSMCM-MVDPCMTMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 290.45 | Molecular Weight (Monoisotopic): 290.2246 | AlogP: 3.96 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: 2.88 |
| 1. Qian M, Krishnan K, Kudova E, Li P, Manion BD, Taylor A, Elias G, Akk G, Evers AS, Zorumski CF, Mennerick S, Covey DF.. (2014) Neurosteroid analogues. 18. Structure-activity studies of ent-steroid potentiators of γ-aminobutyric acid type A receptors and comparison of their activities with those of alphaxalone and allopregnanolone., 57 (1): [PMID:24328079] [10.1021/jm401577c] |
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