N-(4-(N-(2-(4-(3-(4-Amino-5-chloro-2-methoxyphenyl)-3-oxopropyl)piperidin-1-yl)ethyl)sulfamoyl)phenyl)acetamide

ID: ALA4741579

Chembl Id: CHEMBL4741579

PubChem CID: 162645470

Max Phase: Preclinical

Molecular Formula: C25H33ClN4O5S

Molecular Weight: 537.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1

Standard InChI:  InChI=1S/C25H33ClN4O5S/c1-17(31)29-19-4-6-20(7-5-19)36(33,34)28-11-14-30-12-9-18(10-13-30)3-8-24(32)21-15-22(26)23(27)16-25(21)35-2/h4-7,15-16,18,28H,3,8-14,27H2,1-2H3,(H,29,31)

Standard InChI Key:  KQTMTTCTCQVNRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4741579

   ---

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: 537.08

Molecular Weight (Monoisotopic): 536.1860

AlogP: 3.54

#Rotatable Bonds: 11

Polar Surface Area: 130.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.22

CX Basic pKa: 6.94

CX LogP: 2.14

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.34

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