3,4-Dihydroxy-N-[2-(2-hydroxy-3-phenoxy-propylamino)-ethyl]-benzamide; compound with oxalic acid

ID: ALA3392274

PubChem CID: 118725277

Max Phase: Preclinical

Molecular Formula: C20H24N2O9

Molecular Weight: 346.38

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(NCCNCC(O)COc1ccccc1)c1ccc(O)c(O)c1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C18H22N2O5.C2H2O4/c21-14(12-25-15-4-2-1-3-5-15)11-19-8-9-20-18(24)13-6-7-16(22)17(23)10-13;3-1(4)2(5)6/h1-7,10,14,19,21-23H,8-9,11-12H2,(H,20,24);(H,3,4)(H,5,6)

Standard InChI Key:  BFSJQJAEXNEJCO-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

ADRB1 Tclin Adrenergic receptor beta (1214 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: 346.38Molecular Weight (Monoisotopic): 346.1529AlogP: 0.86#Rotatable Bonds: 9
Polar Surface Area: 111.05Molecular Species: NEUTRALHBA: 6HBD: 5
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 8.95CX Basic pKa: 8.29CX LogP: 0.31CX LogD: -0.28
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.34Np Likeness Score: -0.44

References

1. Lare MS, Smith LH..  (1982)  Beta-adrenergic blocking agents. 22. 1-Phenoxy-3-[[(substituted-amido) alkyl]amino]-2-propanols.,  25  (11): [PMID:6128420] [10.1021/jm00353a004]

Source