bis(4-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl)3,3'-(ethane-1,2-diylbis(methylazanediyl))dipropanoate

ID: ALA3318847

Chembl Id: CHEMBL3318847

PubChem CID: 118709174

Max Phase: Preclinical

Molecular Formula: C52H62Cl2F2N4O6

Molecular Weight: 947.99

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C52H62Cl2F2N4O6/c1-57(31-23-49(63)65-51(41-11-15-43(53)16-12-41)25-33-59(34-26-51)29-3-5-47(61)39-7-19-45(55)20-8-39)37-38-58(2)32-24-50(64)66-52(42-13-17-44(54)18-14-42)27-35-60(36-28-52)30-4-6-48(62)40-9-21-46(56)22-10-40/h7-22H,3-6,23-38H2,1-2H3

Standard InChI Key:  YFXWJWJZNPPTDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3318847

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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: 947.99

Molecular Weight (Monoisotopic): 946.4014

AlogP: 9.61

#Rotatable Bonds: 23

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: 9.00

CX LogP: 8.29

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 66

QED Weighted: 0.05

Np Likeness Score: -0.39

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