ID: ALA3250324
Chembl Id: CHEMBL3250324
PubChem CID: 22861809
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
Standard InChI: InChI=1S/C20H30O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15-,16-,17-,18-,19-,20-/m0/s1
Standard InChI Key: HZWZHWTZLZZBFF-IFMMWYRXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 4.13 | #Rotatable Bonds: ┄ |
| 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: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: 2.71 |
| 1. Chiu WH, Wolff ME.. (1979) Syntheses and biological activities of 7 beta-methyl steroids., 22 (10): [PMID:513073] [10.1021/jm00196a020] |
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