1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-((4-methoxyphenyl)sulfonyl)piperidin-4-yl)propan-1-one

ID: ALA4743835

Chembl Id: CHEMBL4743835

PubChem CID: 162645279

Max Phase: Preclinical

Molecular Formula: C22H27ClN2O5S

Molecular Weight: 466.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1

Standard InChI:  InChI=1S/C22H27ClN2O5S/c1-29-16-4-6-17(7-5-16)31(27,28)25-11-9-15(10-12-25)3-8-21(26)18-13-19(23)20(24)14-22(18)30-2/h4-7,13-15H,3,8-12,24H2,1-2H3

Standard InChI Key:  BLTGJELNKQOBPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4743835

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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: 466.99

Molecular Weight (Monoisotopic): 466.1329

AlogP: 4.00

#Rotatable Bonds: 8

Polar Surface Area: 98.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.28

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.13

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