N-(2-(4-(3-(4-Amino-5-chloro-2-methoxyphenyl)-3-oxopropyl)piperidin-1-yl)ethyl)-2,4-dimethoxybenzenesulfonamide

ID: ALA4786794

Chembl Id: CHEMBL4786794

PubChem CID: 162667581

Max Phase: Preclinical

Molecular Formula: C25H34ClN3O6S

Molecular Weight: 540.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)c(OC)c1

Standard InChI:  InChI=1S/C25H34ClN3O6S/c1-33-18-5-7-25(24(14-18)35-3)36(31,32)28-10-13-29-11-8-17(9-12-29)4-6-22(30)19-15-20(26)21(27)16-23(19)34-2/h5,7,14-17,28H,4,6,8-13,27H2,1-3H3

Standard InChI Key:  PENUFVKGQDOMJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786794

   ---

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: 540.08

Molecular Weight (Monoisotopic): 539.1857

AlogP: 3.60

#Rotatable Bonds: 12

Polar Surface Area: 120.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.91

CX Basic pKa: 6.87

CX LogP: 2.58

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.17

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