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4-[2-(3-Amino-1-methyl-propylamino)-1-hydroxy-ethyl]-benzene-1,2-diol ID: ALA160710
Chembl Id: CHEMBL160710
PubChem CID: 44372343
Max Phase: Preclinical
Molecular Formula: C12H20N2O3
Molecular Weight: 240.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(CCN)NCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C12H20N2O3/c1-8(4-5-13)14-7-12(17)9-2-3-10(15)11(16)6-9/h2-3,6,8,12,14-17H,4-5,7,13H2,1H3
Standard InChI Key: RCVUJXVQEYODRK-UHFFFAOYSA-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: 240.30Molecular Weight (Monoisotopic): 240.1474AlogP: 0.46#Rotatable Bonds: 6Polar Surface Area: 98.74Molecular Species: BASEHBA: 5HBD: 5#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.08CX Basic pKa: 9.16CX LogP: -0.95CX LogD: -3.10Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.47Np Likeness Score: 0.73
References 1. Reitz AB, Sonveaux E, Rosenkranz RP, Verlander MS, Melmon KL, Hoffman BB, Akita Y, Castagnoli N, Goodman M.. (1985) Conjugates of catecholamines. 5. Synthesis and beta-adrenergic activity of N-(aminoalkyl)norepinephrine derivatives., 28 (5): [PMID:2859372 ] [10.1021/jm50001a017 ]