Bis{4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-4-yl}dodecanedioate

ID: ALA3318838

Chembl Id: CHEMBL3318838

PubChem CID: 118709166

Max Phase: Preclinical

Molecular Formula: C54H64Cl2F2N2O6

Molecular Weight: 946.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCCCCC(=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/C54H64Cl2F2N2O6/c55-45-23-19-43(20-24-45)53(31-37-59(38-32-53)35-9-11-49(61)41-15-27-47(57)28-16-41)65-51(63)13-7-5-3-1-2-4-6-8-14-52(64)66-54(44-21-25-46(56)26-22-44)33-39-60(40-34-54)36-10-12-50(62)42-17-29-48(58)30-18-42/h15-30H,1-14,31-40H2

Standard InChI Key:  JBVFOIKUFJIXQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3318838

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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: 946.02

Molecular Weight (Monoisotopic): 944.4109

AlogP: 12.87

#Rotatable Bonds: 25

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: 11.81

CX LogD: 10.01

Aromatic Rings: 4

Heavy Atoms: 66

QED Weighted: 0.04

Np Likeness Score: -0.22

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