| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3250326
Max Phase: Preclinical
Molecular Formula: C20H32O2S
Molecular Weight: 336.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4CSC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C20H32O2S/c1-12-9-14-10-23-11-20(14,4)16-7-8-19(3)15(18(12)16)5-6-17(19)22-13(2)21/h12,14-18H,5-11H2,1-4H3/t12-,14-,15-,16-,17-,18-,19-,20-/m0/s1
Standard InChI Key: VAAUEUKYOPBVBU-XNMNPEGYSA-N
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
13762 (31 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 336.54 | Molecular Weight (Monoisotopic): 336.2123 | AlogP: 4.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: 1.90 |
References
| 1. Chiu WH, Wolff ME.. (1979) Syntheses and biological activities of 7 beta-methyl steroids., 22 (10): [PMID:513073] [10.1021/jm00196a020] |
Source
Source(1):