4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl4-methylbenzoate

ID: ALA3318844

Chembl Id: CHEMBL3318844

PubChem CID: 118709172

Max Phase: Preclinical

Molecular Formula: C29H29ClFNO3

Molecular Weight: 494.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1

Standard InChI:  InChI=1S/C29H29ClFNO3/c1-21-4-6-23(7-5-21)28(34)35-29(24-10-12-25(30)13-11-24)16-19-32(20-17-29)18-2-3-27(33)22-8-14-26(31)15-9-22/h4-15H,2-3,16-20H2,1H3

Standard InChI Key:  VONCVEKPHABPGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3318844

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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: 494.01

Molecular Weight (Monoisotopic): 493.1820

AlogP: 6.60

#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: 8.23

CX LogP: 6.67

CX LogD: 5.78

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.62

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