Bis{4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}3,3'piperazine-1,4-diyldipropanoate

ID: ALA3318846

Chembl Id: CHEMBL3318846

PubChem CID: 118709173

Max Phase: Preclinical

Molecular Formula: C52H60Cl2F2N4O6

Molecular Weight: 945.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCN1CCN(CCC(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C52H60Cl2F2N4O6/c53-43-13-9-41(10-14-43)51(23-31-57(32-24-51)27-1-3-47(61)39-5-17-45(55)18-6-39)65-49(63)21-29-59-35-37-60(38-36-59)30-22-50(64)66-52(42-11-15-44(54)16-12-42)25-33-58(34-26-52)28-2-4-48(62)40-7-19-46(56)20-8-40/h5-20H,1-4,21-38H2

Standard InChI Key:  BXOPFJXHIDYFEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3318846

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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: 945.98

Molecular Weight (Monoisotopic): 944.3858

AlogP: 9.36

#Rotatable Bonds: 20

Polar Surface Area: 99.70

Molecular Species: BASE

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.59

CX LogP: 8.12

CX LogD: 5.92

Aromatic Rings: 4

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: -0.35

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