| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3250932
Max Phase: Preclinical
Molecular Formula: C22H30O3
Molecular Weight: 342.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CCCO
Standard InChI: InChI=1S/C22H30O3/c1-2-22(25)12-9-20-19-6-4-15-14-16(24)5-7-17(15)18(19)8-11-21(20,22)10-3-13-23/h1,14,17-20,23,25H,3-13H2/t17-,18+,19+,20-,21-,22-/m0/s1
Standard InChI Key: NNUPASPCKWGLHG-ZCPXKWAGSA-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 |
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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: 342.48 | Molecular Weight (Monoisotopic): 342.2195 | AlogP: 3.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: 2.07 |
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):