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

ID: ALA4799839

Chembl Id: CHEMBL4799839

PubChem CID: 162676850

Max Phase: Preclinical

Molecular Formula: C23H28Br2ClN3O4S

Molecular Weight: 637.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2cc(Br)ccc2Br)CC1

Standard InChI:  InChI=1S/C23H28Br2ClN3O4S/c1-33-22-14-20(27)19(26)13-17(22)21(30)5-2-15-6-9-29(10-7-15)11-8-28-34(31,32)23-12-16(24)3-4-18(23)25/h3-4,12-15,28H,2,5-11,27H2,1H3

Standard InChI Key:  QNIWOTFWCKSHSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4799839

   ---

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: 637.82

Molecular Weight (Monoisotopic): 634.9856

AlogP: 5.11

#Rotatable Bonds: 10

Polar Surface Area: 101.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.50

CX Basic pKa: 6.85

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.29

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