2-(cyclopropanecarboxamido)-N-(5-((1-(4-fluorobenzyl)piperidin-4-yl)methoxy)pyridin-3-yl)isonicotinamide

ID: ALA4873612

Chembl Id: CHEMBL4873612

PubChem CID: 164623938

Max Phase: Preclinical

Molecular Formula: C28H30FN5O3

Molecular Weight: 503.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cncc(OCC2CCN(Cc3ccc(F)cc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1

Standard InChI:  InChI=1S/C28H30FN5O3/c29-23-5-1-19(2-6-23)17-34-11-8-20(9-12-34)18-37-25-14-24(15-30-16-25)32-28(36)22-7-10-31-26(13-22)33-27(35)21-3-4-21/h1-2,5-7,10,13-16,20-21H,3-4,8-9,11-12,17-18H2,(H,32,36)(H,31,33,35)

Standard InChI Key:  YNKUUJYZUJYJRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4873612

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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: 503.58

Molecular Weight (Monoisotopic): 503.2333

AlogP: 4.51

#Rotatable Bonds: 9

Polar Surface Area: 96.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.95

CX Basic pKa: 8.29

CX LogP: 3.44

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -1.95

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