| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1628159
Max Phase: Preclinical
Molecular Formula: C22H27ClO2
Molecular Weight: 358.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C\Cl)[C@@H]2CCc3cc(O)ccc3[C@H]21
Standard InChI: InChI=1S/C22H27ClO2/c1-3-14-13-21(2)19(8-9-22(21,25)10-11-23)18-6-4-15-12-16(24)5-7-17(15)20(14)18/h3,5,7,10-12,14,18-20,24-25H,1,4,6,8-9,13H2,2H3/b11-10-/t14-,18-,19-,20+,21-,22+/m0/s1
Standard InChI Key: SSQWPMLTYOGGLM-XITZMQDRSA-N
Associated Targets(non-human)
Estrogen receptor 420 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: 358.91 | Molecular Weight (Monoisotopic): 358.1700 | AlogP: 5.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.30 | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 5.14 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: 1.77 |
References
| 1. Hanson RN, Napolitano E, Fiaschi R.. (1998) Synthesis and evaluation of 11beta-substituted 21-chloro/iodo-(17alpha,20E/Z)-19-norpregna-1,3,5(10),20-te traene-3, 17beta-diols: high-affinity ligands for the estrogen receptor., 41 (24): [PMID:9822539] [10.1021/jm9801051] |
Source
Source(1):