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

ID: ALA4795251

Chembl Id: CHEMBL4795251

PubChem CID: 162673811

Max Phase: Preclinical

Molecular Formula: C24H32ClN3O4S

Molecular Weight: 494.06

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H32ClN3O4S/c1-17-3-6-19(7-4-17)33(30,31)27-11-14-28-12-9-18(10-13-28)5-8-23(29)20-15-21(25)22(26)16-24(20)32-2/h3-4,6-7,15-16,18,27H,5,8-14,26H2,1-2H3

Standard InChI Key:  ZUAPQCUTLMJKPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4795251

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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: 494.06

Molecular Weight (Monoisotopic): 493.1802

AlogP: 3.89

#Rotatable Bonds: 10

Polar Surface Area: 101.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.40

CX Basic pKa: 6.97

CX LogP: 3.41

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.26

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