ID: ALA378742
Chembl Id: CHEMBL378742
PubChem CID: 11359092
Max Phase: Preclinical
Molecular Formula: C20H33NO2
Molecular Weight: 319.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CN[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C20H33NO2/c1-12(22)15-4-5-16-14-11-21-18-10-13(23)6-8-20(18,3)17(14)7-9-19(15,16)2/h13-18,21,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19-,20-/m1/s1
Standard InChI Key: MSHKFCMGUFHWHD-RGKKAASSSA-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: 319.49 | Molecular Weight (Monoisotopic): 319.2511 | AlogP: 3.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.33 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.23 | CX LogP: 2.35 | CX LogD: -0.34 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: 2.05 |
| 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] |
Source(1):
