ID: ALA3108964
Chembl Id: CHEMBL3108964
PubChem CID: 76317454
Max Phase: Preclinical
Molecular Formula: C20H32O3
Molecular Weight: 320.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@H]1[C@H]2CC[C@@H]3[C@H](CC[C@@]4(C)C(=O)CC[C@@H]34)[C@]2(C)CC[C@@H]1O
Standard InChI: InChI=1S/C20H32O3/c1-19-11-9-16(21)18(23-3)15(19)5-4-12-13-6-7-17(22)20(13,2)10-8-14(12)19/h12-16,18,21H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,18-,19-,20+/m0/s1
Standard InChI Key: QVUDHDZBCMSLHH-ABFIJMHPSA-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: 320.47 | Molecular Weight (Monoisotopic): 320.2351 | AlogP: 3.58 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: 2.72 |
| 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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