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

ID: ALA3318837

Chembl Id: CHEMBL3318837

PubChem CID: 118709165

Max Phase: Preclinical

Molecular Formula: C52H60Cl2F2N2O6

Molecular Weight: 917.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCCC(=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/C52H60Cl2F2N2O6/c53-43-21-17-41(18-22-43)51(29-35-57(36-30-51)33-7-9-47(59)39-13-25-45(55)26-14-39)63-49(61)11-5-3-1-2-4-6-12-50(62)64-52(42-19-23-44(54)24-20-42)31-37-58(38-32-52)34-8-10-48(60)40-15-27-46(56)28-16-40/h13-28H,1-12,29-38H2

Standard InChI Key:  ZYNARRKYWSBPBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3318837

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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: 917.96

Molecular Weight (Monoisotopic): 916.3796

AlogP: 12.09

#Rotatable Bonds: 23

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: 10.92

CX LogD: 9.12

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: -0.23

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