5-(2-(Cyclopropanecarboxamido)isonicotinamido)-N-((1-(2-methylbenzyl)piperidin-4-yl)methyl)nicotinamide

ID: ALA4872690

PubChem CID: 164619065

Max Phase: Preclinical

Molecular Formula: C30H34N6O3

Molecular Weight: 526.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CN1CCC(CNC(=O)c2cncc(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)CC1

Standard InChI:  InChI=1S/C30H34N6O3/c1-20-4-2-3-5-24(20)19-36-12-9-21(10-13-36)16-33-28(37)25-14-26(18-31-17-25)34-30(39)23-8-11-32-27(15-23)35-29(38)22-6-7-22/h2-5,8,11,14-15,17-18,21-22H,6-7,9-10,12-13,16,19H2,1H3,(H,33,37)(H,34,39)(H,32,35,38)

Standard InChI Key:  QHSNOGOBQIARBJ-UHFFFAOYSA-N

Molfile:  

 
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 14 38  1  0
 25 39  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872690

   ---

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: 526.64

Molecular Weight (Monoisotopic): 526.2692

AlogP: 4.03

#Rotatable Bonds: 9

Polar Surface Area: 116.32

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.93

CX Basic pKa: 9.23

CX LogP: 3.04

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.78

References

1. Jiang X, Liu C, Zou M, Xie H, Lin T, Lyu W, Xu J, Li Y, Feng F, Sun H, Liu W..  (2021)  Discovery of 2-(cyclopropanecarboxamido)-N-(5-((1-(4-fluorobenzyl)piperidin-4-yl)methoxy)pyridin-3-yl)isonicotinamide as a potent dual AChE/GSK3β inhibitor for the treatment of Alzheimer's disease: Significantly increasing the level of acetylcholine in the brain without affecting that in intestine.,  223  [PMID:34198150] [10.1016/j.ejmech.2021.113663]

Source

Source(1):

• Scientific Literature