ID: ALA379949
Chembl Id: CHEMBL379949
PubChem CID: 10780860
Max Phase: Preclinical
Molecular Formula: C20H32O2
Molecular Weight: 304.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C20H32O2/c1-12(21)16-4-5-17-15-11-13-10-14(22)6-8-19(13,2)18(15)7-9-20(16,17)3/h13-18,22H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,18+,19+,20-/m1/s1
Standard InChI Key: VTJZXDUZVSBJPR-KXVWIRPWSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 304.47 | Molecular Weight (Monoisotopic): 304.2402 | AlogP: 4.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: 2.32 |
| 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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