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

ID: ALA4789661

Chembl Id: CHEMBL4789661

PubChem CID: 162669699

Max Phase: Preclinical

Molecular Formula: C29H42ClN5O5S

Molecular Weight: 608.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(OC)c(N3CCN(C)CC3)c2)CC1

Standard InChI:  InChI=1S/C29H42ClN5O5S/c1-33-14-16-35(17-15-33)26-18-22(5-7-28(26)39-2)41(37,38)32-10-13-34-11-8-21(9-12-34)4-6-27(36)23-19-24(30)25(31)20-29(23)40-3/h5,7,18-21,32H,4,6,8-17,31H2,1-3H3

Standard InChI Key:  CUJKXFFSDRCYAA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4789661

   ---

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: 608.21

Molecular Weight (Monoisotopic): 607.2595

AlogP: 3.34

#Rotatable Bonds: 12

Polar Surface Area: 117.44

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.50

CX Basic pKa: 7.43

CX LogP: 2.70

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: -1.32

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