ID: ALA288039
Chembl Id: CHEMBL288039
PubChem CID: 73348220
Max Phase: Preclinical
Molecular Formula: C21H26O4
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCC(=O)O)c1ccc(O)cc1
Standard InChI: InChI=1S/C21H26O4/c1-3-21(2,16-9-13-18(23)14-10-16)19(5-4-6-20(24)25)15-7-11-17(22)12-8-15/h7-14,19,22-23H,3-6H2,1-2H3,(H,24,25)/t19-,21+/m1/s1
Standard InChI Key: LIHKAARSQOVGPA-CTNGQTDRSA-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: 342.44 | Molecular Weight (Monoisotopic): 342.1831 | AlogP: 4.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.50 | CX Basic pKa: ┄ | CX LogP: 5.23 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: 0.24 |
| 1. Köhle H, Krohn K, Leclercq G.. (1989) Hexestrol-linked cytotoxic agents: synthesis and binding affinity for estrogen receptors., 32 (7): [PMID:2544725] [10.1021/jm00127a023] |
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