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

ID: ALA3318839

Chembl Id: CHEMBL3318839

PubChem CID: 118709167

Max Phase: Preclinical

Molecular Formula: C56H68Cl2F2N2O6

Molecular Weight: 974.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCCCCCCC(=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/C56H68Cl2F2N2O6/c57-47-25-21-45(22-26-47)55(33-39-61(40-34-55)37-11-13-51(63)43-17-29-49(59)30-18-43)67-53(65)15-9-7-5-3-1-2-4-6-8-10-16-54(66)68-56(46-23-27-48(58)28-24-46)35-41-62(42-36-56)38-12-14-52(64)44-19-31-50(60)32-20-44/h17-32H,1-16,33-42H2

Standard InChI Key:  KHEBQTBTKXEQAN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3318839

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 974.07

Molecular Weight (Monoisotopic): 972.4422

AlogP: 13.65

#Rotatable Bonds: 27

Polar Surface Area: 93.22

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.54

CX LogP: 12.70

CX LogD: 10.90

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: -0.21

References

1. Salama I, Löber S, Hübner H, Gmeiner P..  (2014)  Synthesis and binding profile of haloperidol-based bivalent ligands targeting dopamine D(2)-like receptors.,  24  (16): [PMID:25047579] [10.1016/j.bmcl.2014.06.079]

Source

Source(1):

• Scientific Literature