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

ID: ALA4780536

Chembl Id: CHEMBL4780536

PubChem CID: 162663493

Max Phase: Preclinical

Molecular Formula: C23H30BrClN4O4S

Molecular Weight: 573.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(N)c(Br)c2)CC1

Standard InChI:  InChI=1S/C23H30BrClN4O4S/c1-33-23-14-21(27)19(25)13-17(23)22(30)5-2-15-6-9-29(10-7-15)11-8-28-34(31,32)16-3-4-20(26)18(24)12-16/h3-4,12-15,28H,2,5-11,26-27H2,1H3

Standard InChI Key:  LGPOBVLZHCYRKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4780536

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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: 573.94

Molecular Weight (Monoisotopic): 572.0860

AlogP: 3.93

#Rotatable Bonds: 10

Polar Surface Area: 127.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.27

CX Basic pKa: 6.97

CX LogP: 2.84

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.24

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