| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3250931
Max Phase: Preclinical
Molecular Formula: C22H28O2
Molecular Weight: 324.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#C[C@]1(O)[C@H]2CCC[C@@]13CC[C@H]1[C@@H](CCC4=CC(=O)CC[C@@H]41)[C@@H]3C2
Standard InChI: InChI=1S/C22H28O2/c1-2-22(24)15-4-3-10-21(22)11-9-18-17-8-6-16(23)12-14(17)5-7-19(18)20(21)13-15/h1,12,15,17-20,24H,3-11,13H2/t15-,17-,18+,19+,20-,21-,22-/m0/s1
Standard InChI Key: CIMNBVZRHJNKLI-CJRUCWEJSA-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: 324.46 | Molecular Weight (Monoisotopic): 324.2089 | AlogP: 3.88 | #Rotatable Bonds: 0 |
| 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: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: 2.20 |
References
| 1. Pitt CG, Rector DH, Cook CE, Wani MC.. (1979) Synthesis of 11 beta,13 beta- and 13 beta,16 beta-propano steroids: probes of hormonal activity., 22 (8): [PMID:226703] [10.1021/jm00194a016] |
Source
Source(1):