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

ID: ALA4799043

Chembl Id: CHEMBL4799043

PubChem CID: 162675700

Max Phase: Preclinical

Molecular Formula: C23H29Br2ClN4O4S

Molecular Weight: 652.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2cc(Br)c(N)c(Br)c2)CC1

Standard InChI:  InChI=1S/C23H29Br2ClN4O4S/c1-34-22-13-20(27)19(26)12-16(22)21(31)3-2-14-4-7-30(8-5-14)9-6-29-35(32,33)15-10-17(24)23(28)18(25)11-15/h10-14,29H,2-9,27-28H2,1H3

Standard InChI Key:  ANKWCLUOSBVZSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4799043

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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: 652.84

Molecular Weight (Monoisotopic): 649.9965

AlogP: 4.69

#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: 9.60

CX Basic pKa: 6.93

CX LogP: 3.61

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -1.14

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