8-Hydroxy-5-[2-[[3-methoxy-4-(3-phenylpropoxy)phenethyl]amino]ethyl]quinolin-2(1H)-one

ID: ALA3799455

PubChem CID: 127046949

Max Phase: Preclinical

Molecular Formula: C29H32N2O4

Molecular Weight: 472.59

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(CCNCCc2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1

Standard InChI:  InChI=1S/C29H32N2O4/c1-34-27-20-22(9-13-26(27)35-19-5-8-21-6-3-2-4-7-21)15-17-30-18-16-23-10-12-25(32)29-24(23)11-14-28(33)31-29/h2-4,6-7,9-14,20,30,32H,5,8,15-19H2,1H3,(H,31,33)

Standard InChI Key:  ROTBWFGDDNEYCJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3799455

    ---

Associated Targets(Human)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD1 Tclin Dopamine D1 receptor (9720 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD4 Tchem Dopamine D4 receptor (7907 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Adrb1 Beta-1 adrenergic receptor (53 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: 472.59Molecular Weight (Monoisotopic): 472.2362AlogP: 4.63#Rotatable Bonds: 12
Polar Surface Area: 83.58Molecular Species: BASEHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.85CX Basic pKa: 10.27CX LogP: 4.18CX LogD: 2.96
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.26Np Likeness Score: 0.07

References

1. Weichert D, Stanek M, Hübner H, Gmeiner P..  (2016)  Structure-guided development of dual β2 adrenergic/dopamine D2 receptor agonists.,  24  (12): [PMID:27132867] [10.1016/j.bmc.2016.04.028]

Source