(6s,6's)-6,6'--(1,4-phenylene)bis(ethane-2,1-diyl))bis(propylazanediyl)bis(5,6,7,8-tetrahydronaphthalen-1-ol)

ID: ALA5282690

Chembl Id: CHEMBL5282690

Max Phase: Preclinical

Molecular Formula: C36H48N2O2

Molecular Weight: 540.79

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1)[C@H]1CCc2c(O)cccc2C1

Standard InChI:  InChI=1S/C36H48N2O2/c1-3-21-37(31-15-17-33-29(25-31)7-5-9-35(33)39)23-19-27-11-13-28(14-12-27)20-24-38(22-4-2)32-16-18-34-30(26-32)8-6-10-36(34)40/h5-14,31-32,39-40H,3-4,15-26H2,1-2H3/t31-,32-/m0/s1

Standard InChI Key:  FEACLLHVUMUKOS-ACHIHNKUSA-N

Alternative Forms

  1. Parent:

    ALA5282690

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Associated Targets(non-human)

Drd2 Dopamine D2 receptor (7893 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd3 Dopamine D3 receptor (1050 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 540.79Molecular Weight (Monoisotopic): 540.3716AlogP: 6.72#Rotatable Bonds: 12
Polar Surface Area: 46.94Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.74CX Basic pKa: 11.35CX LogP: 6.87CX LogD: 2.57
Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.27Np Likeness Score: -0.14

References

1. Dinda B, Das B, Biswas S, Sharma H, Armstrong C, Yedlapudi D, Antonio T, Reith M, Dutta AK..  (2023)  Bivalent dopamine agonists with co-operative binding and functional activities at dopamine D2 receptors, modulate aggregation and toxicity of alpha synuclein protein.,  78  [PMID:36571976] [10.1016/j.bmc.2022.117131]

Source