4-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl propionate

ID: ALA3318824

Chembl Id: CHEMBL3318824

PubChem CID: 13869641

Max Phase: Preclinical

Molecular Formula: C24H27ClFNO3

Molecular Weight: 431.94

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H27ClFNO3/c1-2-23(29)30-24(19-7-9-20(25)10-8-19)13-16-27(17-14-24)15-3-4-22(28)18-5-11-21(26)12-6-18/h5-12H,2-4,13-17H2,1H3

Standard InChI Key:  RXLUSIRPKRSPGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3318824

   [4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] propanoate

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: 431.94

Molecular Weight (Monoisotopic): 431.1663

AlogP: 5.39

#Rotatable Bonds: 8

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.24

CX LogP: 4.80

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -0.58

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