ID: ALA210387
Chembl Id: CHEMBL210387
PubChem CID: 11244513
Max Phase: Preclinical
Molecular Formula: C20H31NO3
Molecular Weight: 333.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)N[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C20H31NO3/c1-11(22)13-4-5-14-17-15(7-9-19(13,14)2)20(3)8-6-12(23)10-16(20)21-18(17)24/h12-17,23H,4-10H2,1-3H3,(H,21,24)/t12-,13-,14+,15+,16+,17+,19-,20-/m1/s1
Standard InChI Key: QIJKFFMRGGYEGH-UVIDWNLISA-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: 333.47 | Molecular Weight (Monoisotopic): 333.2304 | AlogP: 2.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.87 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: 1.78 |
| 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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