ID: ALA379583
Chembl Id: CHEMBL379583
PubChem CID: 44412292
Max Phase: Preclinical
Molecular Formula: C21H32O3
Molecular Weight: 332.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C21H32O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18-,20-,21-/m1/s1
Standard InChI Key: NJLPSMMQNKWUSJ-GRYWWZJOSA-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: 332.48 | Molecular Weight (Monoisotopic): 332.2351 | AlogP: 3.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.37 | 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: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: 2.42 |
| 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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