| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276480
Max Phase: Preclinical
Molecular Formula: C20H28O2
Molecular Weight: 300.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2C[C@@H]3[C@@H](CCC4CC(=O)C=C[C@H]43)C[C@@]21C
Standard InChI: InChI=1S/C20H28O2/c1-12(21)19-8-5-15-10-18-14(11-20(15,19)2)4-3-13-9-16(22)6-7-17(13)18/h6-7,13-15,17-19H,3-5,8-11H2,1-2H3/t13?,14-,15-,17+,18+,19+,20-/m0/s1
Standard InChI Key: JYBPNTYOXNSMLC-ABZOQJLISA-N
Associated Targets(non-human)
Progesterone receptor 449 Activities
Oryctolagus cuniculus 11301 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 300.44 | Molecular Weight (Monoisotopic): 300.2089 | AlogP: 4.19 | #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: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: 2.40 |
References
| 1. Wani MC, Rector DH, White DH, Pitt CG, Kimmel GL.. (1977) Synthesis, antifertility activity, and protein binding affinity of 7(8 leads to 11 alpha)abeo steroids., 20 (4): [PMID:850240] [10.1021/jm00214a017] |
Source
Source(1):