ID: ALA3985713
Chembl Id: CHEMBL3985713
PubChem CID: 134157789
Max Phase: Preclinical
Molecular Formula: C19H32ClNO4
Molecular Weight: 337.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)CC(C)C)c(OC[C@H](O)CNC(C)(C)C)c1.Cl
Standard InChI: InChI=1S/C19H31NO4.ClH/c1-13(2)9-17(22)16-8-7-15(23-6)10-18(16)24-12-14(21)11-20-19(3,4)5;/h7-8,10,13-14,20-21H,9,11-12H2,1-6H3;1H/t14-;/m1./s1
Standard InChI Key: JDRJOKWNZIOFIT-PFEQFJNWSA-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: 337.46 | Molecular Weight (Monoisotopic): 337.2253 | AlogP: 3.05 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.79 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.66 | CX LogP: 2.71 | CX LogD: 0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.21 |
| 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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