ID: ALA1803055

Max Phase: Preclinical

Molecular Formula: C55H80N10O5

Molecular Weight: 961.31

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(C5CCCCC5)CC4)cc3OC)nn2)nn1

Standard InChI:  InChI=1S/C55H80N10O5/c1-66-51-22-12-11-21-50(51)63-35-31-61(32-36-63)42-46-24-26-53(55(40-46)68-3)70-38-16-18-48-44-65(59-57-48)28-14-7-5-4-6-13-27-64-43-47(56-58-64)17-15-37-69-52-25-23-45(39-54(52)67-2)41-60-29-33-62(34-30-60)49-19-9-8-10-20-49/h11-12,21-26,39-40,43-44,49H,4-10,13-20,27-38,41-42H2,1-3H3

Standard InChI Key:  PTGSXEXRDSETGR-UHFFFAOYSA-N

Associated Targets(Human)

Dopamine D2 receptor 23596 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dopamine D3 receptor 14368 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dopamine D4 receptor 7907 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Dopamine D1 receptor 376 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

Properties

Molecular Weight: 961.31Molecular Weight (Monoisotopic): 960.6313AlogP: 8.73#Rotatable Bonds: 28
Polar Surface Area: 120.53Molecular Species: BASEHBA: 15HBD: 0
#RO5 Violations: 3HBA (Lipinski): 15HBD (Lipinski): 0#RO5 Violations (Lipinski): 3
CX Acidic pKa: CX Basic pKa: 8.88CX LogP: 9.37CX LogD: 7.71
Aromatic Rings: 5Heavy Atoms: 70QED Weighted: 0.04Np Likeness Score: -0.85

References

1. Kühhorn J, Hübner H, Gmeiner P..  (2011)  Bivalent dopamine D2 receptor ligands: synthesis and binding properties.,  54  (13): [PMID:21599022] [10.1021/jm2004859]

Source