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

ID: ALA4788022

Chembl Id: CHEMBL4788022

PubChem CID: 162668604

Max Phase: Preclinical

Molecular Formula: C24H31BrClN3O5S

Molecular Weight: 588.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1Br

Standard InChI:  InChI=1S/C24H31BrClN3O5S/c1-33-23-6-4-17(13-19(23)25)35(31,32)28-9-12-29-10-7-16(8-11-29)3-5-22(30)18-14-20(26)21(27)15-24(18)34-2/h4,6,13-16,28H,3,5,7-12,27H2,1-2H3

Standard InChI Key:  RPIGFOQGKONLPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4788022

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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: 588.95

Molecular Weight (Monoisotopic): 587.0856

AlogP: 4.36

#Rotatable Bonds: 11

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: 9.79

CX Basic pKa: 6.92

CX LogP: 3.51

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.21

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