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Bis{4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}icosanedioate

ID: ALA3318842

PubChem CID: 118709170

Max Phase: Preclinical

Molecular Formula: C62H80Cl2F2N2O6

Molecular Weight: 1058.23

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C62H80Cl2F2N2O6/c63-53-31-27-51(28-32-53)61(39-45-67(46-40-61)43-17-19-57(69)49-23-35-55(65)36-24-49)73-59(71)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22-60(72)74-62(52-29-33-54(64)34-30-52)41-47-68(48-42-62)44-18-20-58(70)50-25-37-56(66)38-26-50/h23-38H,1-22,39-48H2

Standard InChI Key:  ZUOIZLRETXHGDT-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3318842

    ---

Associated Targets(Human)

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)

DRD1 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

Biocomponents

Calculated Properties

Molecular Weight: 1058.23Molecular Weight (Monoisotopic): 1056.5362AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

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104. Jin, Jian and 11 more authors.  2020-12-01  Isoquinolinone derivatives as potent CNS multi-receptor D2/5-HT1A/5-HT2A/5-HT6/5-HT7 agents: Synthesis and pharmacological evaluation.  [PMID:32877805]
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