| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3249317
Max Phase: Preclinical
Molecular Formula: C19H24O3
Molecular Weight: 300.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2=O
Standard InChI: InChI=1S/C19H24O3/c1-10-7-11(20)8-14-16(21)9-13-12(18(10)14)5-6-19(2)15(13)3-4-17(19)22/h7-8,12-13,15,17,20,22H,3-6,9H2,1-2H3/t12-,13+,15-,17-,19-/m0/s1
Standard InChI Key: RRJQUPKONDIUPZ-MPFBVMFSSA-N
Associated Targets(non-human)
Estrogen receptor alpha 45 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: 300.40 | Molecular Weight (Monoisotopic): 300.1725 | AlogP: 3.56 | #Rotatable Bonds: 0 |
| 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: 9.01 | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.10 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: 2.28 |
References
| 1. Clark ER, Omar AM, Prestwich G.. (1977) Potential steroidal antiestrogens., 20 (8): [PMID:894681] [10.1021/jm00218a022] |
Source
Source(1):