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(R)-1-(2,4-Dihydroxy-6-(2-hydroxy-3-(tert-butylamino)propoxy)-phenyl)-3-methylbutan-1-one Hydrochlorate ID: ALA3969544
Chembl Id: CHEMBL3969544
PubChem CID: 134154460
Max Phase: Preclinical
Molecular Formula: C18H30ClNO5
Molecular Weight: 339.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)CC(=O)c1c(O)cc(O)cc1OC[C@H](O)CNC(C)(C)C.Cl
Standard InChI: InChI=1S/C18H29NO5.ClH/c1-11(2)6-14(22)17-15(23)7-12(20)8-16(17)24-10-13(21)9-19-18(3,4)5;/h7-8,11,13,19-21,23H,6,9-10H2,1-5H3;1H/t13-;/m1./s1
Standard InChI Key: MAITWYBHLXVDNP-BTQNPOSSSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 339.43Molecular Weight (Monoisotopic): 339.2046AlogP: 2.45#Rotatable Bonds: 8Polar Surface Area: 99.02Molecular Species: BASEHBA: 6HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.91CX Basic pKa: 9.47CX LogP: 1.75CX LogD: 1.28Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.54Np Likeness Score: 0.59
References 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 ]