| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274001
Max Phase: Preclinical
Molecular Formula: C22H30O2
Molecular Weight: 326.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CCC
Standard InChI: InChI=1S/C22H30O2/c1-3-11-21-12-9-18-17-8-6-16(23)14-15(17)5-7-19(18)20(21)10-13-22(21,24)4-2/h2,14,17-20,24H,3,5-13H2,1H3/t17-,18+,19+,20-,21-,22-/m0/s1
Standard InChI Key: NUCQOTUSUGFIDQ-ZCPXKWAGSA-N
Associated Targets(non-human)
Progesterone receptor 449 Activities
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: 326.48 | Molecular Weight (Monoisotopic): 326.2246 | AlogP: 4.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: 1.78 |
References
| 1. Lee DL, Kollman PA, Marsh FJ, Wolff ME.. (1977) Quantitative relationships between steroid structure and binding to putative progesterone receptors., 20 (9): [PMID:926114] [10.1021/jm00219a006] |
Source
Source(1):