ID: ALA26351
Chembl Id: CHEMBL26351
PubChem CID: 12962966
Max Phase: Preclinical
Molecular Formula: C18H20O3
Molecular Weight: 284.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](c1ccc(O)cc1)[C@@H](C(C)=O)c1ccc(O)cc1
Standard InChI: InChI=1S/C18H20O3/c1-3-17(13-4-8-15(20)9-5-13)18(12(2)19)14-6-10-16(21)11-7-14/h4-11,17-18,20-21H,3H2,1-2H3/t17-,18+/m1/s1
Standard InChI Key: HNQLJUUKIAVRLQ-MSOLQXFVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 284.36 | Molecular Weight (Monoisotopic): 284.1412 | AlogP: 3.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.20 | CX Basic pKa: ┄ | CX LogP: 4.19 | CX LogD: 4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: 0.30 |
| 1. Landvatter SW, Katzenellenbogen JA.. (1982) Nonsteroidal estrogens: synthesis and estrogen receptor binding affinity of derivatives of (3R*,4S*)-3,4-bis(4-hydroxyphenyl)hexane (hexestrol) and (2R*,3S*)-2,3-bis(4-hydroxyphenyl)pentane (norhexestrol) functionalized on the side chain., 25 (11): [PMID:6292423] [10.1021/jm00353a006] |
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