| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274002
Max Phase: Preclinical
Molecular Formula: C22H26O2
Molecular Weight: 322.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CCC
Standard InChI: InChI=1S/C22H26O2/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/h2,9,12,14,19-20,24H,3,5-8,10-11,13H2,1H3/t19-,20+,21+,22+/m1/s1
Standard InChI Key: WLPKKZJTHXKYMC-MLNNCEHLSA-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: 322.45 | Molecular Weight (Monoisotopic): 322.1933 | AlogP: 4.11 | #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: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.78 | 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):