N-(3-(4-(3-(4-Amino-5-chloro-2-methoxyphenyl)-3-oxopropyl)piperidin-1-yl)propyl)-4-methoxybenzenesulfonamide

ID: ALA4748287

Chembl Id: CHEMBL4748287

PubChem CID: 162649188

Max Phase: Preclinical

Molecular Formula: C25H34ClN3O5S

Molecular Weight: 524.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NCCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1

Standard InChI:  InChI=1S/C25H34ClN3O5S/c1-33-19-5-7-20(8-6-19)35(31,32)28-12-3-13-29-14-10-18(11-15-29)4-9-24(30)21-16-22(26)23(27)17-25(21)34-2/h5-8,16-18,28H,3-4,9-15,27H2,1-2H3

Standard InChI Key:  XYUNOSQVXMZGGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748287

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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: 524.08

Molecular Weight (Monoisotopic): 523.1908

AlogP: 3.98

#Rotatable Bonds: 12

Polar Surface Area: 110.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.45

CX Basic pKa: 7.85

CX LogP: 2.80

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -1.15

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