4-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl 3-(dimethylamino)propanoate

ID: ALA3318848

Chembl Id: CHEMBL3318848

PubChem CID: 118709175

Max Phase: Preclinical

Molecular Formula: C26H32ClFN2O3

Molecular Weight: 475.00

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H32ClFN2O3/c1-29(2)17-13-25(32)33-26(21-7-9-22(27)10-8-21)14-18-30(19-15-26)16-3-4-24(31)20-5-11-23(28)12-6-20/h5-12H,3-4,13-19H2,1-2H3

Standard InChI Key:  KNNFNZWUUKLWQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3318848

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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: 475.00

Molecular Weight (Monoisotopic): 474.2085

AlogP: 4.93

#Rotatable Bonds: 10

Polar Surface Area: 49.85

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.01

CX LogP: 4.23

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.70

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