| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274000
Max Phase: Preclinical
Molecular Formula: C21H26O2
Molecular Weight: 310.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
Standard InChI: InChI=1S/C21H26O2/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/h8,10,12,18-19H,4-7,9,11H2,1-3H3/t18-,19+,20-,21+/m1/s1
Standard InChI Key: FNXZGMYVVGNQMI-MHTWAQMVSA-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: 310.44 | Molecular Weight (Monoisotopic): 310.1933 | AlogP: 4.56 | #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: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: 1.93 |
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):