ID: ALA210998
Chembl Id: CHEMBL210998
PubChem CID: 15454726
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]3[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C20H30O3/c1-11(21)13-4-5-14-16-15(7-8-18(13,14)2)19(3)9-6-12(22)10-20(19)17(16)23-20/h12-17,22H,4-10H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19+,20+/m0/s1
Standard InChI Key: XCJFPPWIIUINAO-IXIHZBCMSA-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: 3.34 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.83 | 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: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: 2.74 |
| 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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