| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1628171
Max Phase: Preclinical
Molecular Formula: C19H25NO2
Molecular Weight: 299.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C1\CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C19H25NO2/c1-19-10-9-15-14-6-4-13(21)11-12(14)3-5-16(15)17(19)7-8-18(19)20-22-2/h4,6,11,15-17,21H,3,5,7-10H2,1-2H3/b20-18+/t15-,16-,17+,19+/m1/s1
Standard InChI Key: PBXZSAMJKKLMEF-YDKWXADCSA-N
Associated Targets(non-human)
Estrogen receptor 1901 Activities
Rattus norvegicus 775804 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 299.41 | Molecular Weight (Monoisotopic): 299.1885 | AlogP: 4.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.33 | CX Basic pKa: 3.12 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: 1.67 |
References
| 1. Peters RH, Crowe DF, Avery MA, Chong WK, Tanabe M.. (1989) 17-Desoxy estrogen analogues., 32 (7): [PMID:2738897] [10.1021/jm00127a040] |
Source
Source(1):