ID: ALA3919374
Chembl Id: CHEMBL3919374
PubChem CID: 134139858
Max Phase: Preclinical
Molecular Formula: C20H34ClNO5
Molecular Weight: 367.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)c(C(=O)CC(C)C)c(OC[C@@H](O)CNC(C)(C)C)c1.Cl
Standard InChI: InChI=1S/C20H33NO5.ClH/c1-13(2)8-16(23)19-17(25-7)9-15(24-6)10-18(19)26-12-14(22)11-21-20(3,4)5;/h9-10,13-14,21-22H,8,11-12H2,1-7H3;1H/t14-;/m0./s1
Standard InChI Key: CEIAFLJUVRKHMN-UQKRIMTDSA-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: 367.49 | Molecular Weight (Monoisotopic): 367.2359 | AlogP: 3.06 | #Rotatable Bonds: 10 |
| Polar Surface Area: 77.02 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.66 | CX LogP: 2.55 | CX LogD: 0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: 0.19 |
| 1. Wang YD, Bao XQ, Xu S, Yu WW, Cao SN, Hu JP, Li Y, Wang XL, Zhang D, Yu SS.. (2016) A Novel Parkinson's Disease Drug Candidate with Potent Anti-neuroinflammatory Effects through the Src Signaling Pathway., 59 (19): [PMID:27617803] [10.1021/acs.jmedchem.6b00976] |
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