| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273999
Max Phase: Preclinical
Molecular Formula: C21H30O2
Molecular Weight: 314.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
Standard InChI: InChI=1S/C21H30O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18+,19-,20+,21-/m0/s1
Standard InChI Key: SMHQTBXJLXZKNT-VXAANUECSA-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: 314.47 | Molecular Weight (Monoisotopic): 314.2246 | AlogP: 4.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: 1.91 |
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):