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)

Adrb1 Beta-adrenergic receptor (33 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 240.30Molecular Weight (Monoisotopic): 240.1474AlogP: 0.46#Rotatable Bonds: 6
Polar Surface Area: 98.74Molecular Species: BASEHBA: 5HBD: 5
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.08CX Basic pKa: 9.16CX LogP: -0.95CX LogD: -3.10
Aromatic 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]

Source