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(S)-2,5-Dimethoxy-4-ethylamphetamine ID: ALA1927028
Chembl Id: CHEMBL1927028
Cas Number: 53305-83-2
PubChem CID: 24066917
Max Phase: Preclinical
Molecular Formula: C13H21NO2
Molecular Weight: 223.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCc1cc(OC)c(C[C@H](C)N)cc1OC
Standard InChI: InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3/t9-/m0/s1
Standard InChI Key: HXJKWPGVENNMCC-VIFPVBQESA-N
Associated Targets(Human) 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: 223.32Molecular Weight (Monoisotopic): 223.1572AlogP: 2.16#Rotatable Bonds: 5Polar Surface Area: 44.48Molecular Species: BASEHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.93CX LogP: 2.45CX LogD: 0.03Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.83Np Likeness Score: 0.04
References 1. Lewin AH, Miller GM, Gilmour B.. (2011) Trace amine-associated receptor 1 is a stereoselective binding site for compounds in the amphetamine class., 19 (23): [PMID:22037049 ] [10.1016/j.bmc.2011.10.007 ]