1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-(3-((4-methoxyphenyl)sulfonyl)propyl)piperidin-4-yl)propan-1-one

ID: ALA4751840

Chembl Id: CHEMBL4751840

PubChem CID: 162652829

Max Phase: Preclinical

Molecular Formula: C25H33ClN2O5S

Molecular Weight: 509.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)CCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1

Standard InChI:  InChI=1S/C25H33ClN2O5S/c1-32-19-5-7-20(8-6-19)34(30,31)15-3-12-28-13-10-18(11-14-28)4-9-24(29)21-16-22(26)23(27)17-25(21)33-2/h5-8,16-18H,3-4,9-15,27H2,1-2H3

Standard InChI Key:  JWBCWRINCDHOSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4751840

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 509.07

Molecular Weight (Monoisotopic): 508.1799

AlogP: 4.48

#Rotatable Bonds: 11

Polar Surface Area: 98.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.68

CX LogP: 2.96

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.12

References

1. Yahiaoui S,Hamidouche K,Ballandonne C,Davis A,de Oliveira Santos JS,Freret T,Boulouard M,Rochais C,Dallemagne P.  (2016)  Design, synthesis, and pharmacological evaluation of multitarget-directed ligands with both serotonergic subtype 4 receptor (5-HT4R) partial agonist and 5-HT6R antagonist activities, as potential treatment of Alzheimer's disease.,  121  [PMID:27266998] [10.1016/j.ejmech.2016.05.048]

Source

Source(1):

• Scientific Literature