4-(cyclopropylmethoxy)-N-methyl-2-(2-(2-((2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)amino)acetamido)pyridin-4-yl)thiazole-5-carboxamide

ID: ALA4789145

Chembl Id: CHEMBL4789145

PubChem CID: 162669319

Max Phase: Preclinical

Molecular Formula: C31H35N7O3S

Molecular Weight: 585.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1

Standard InChI:  InChI=1S/C31H35N7O3S/c1-32-29(40)28-30(41-18-19-10-11-19)38-31(42-28)20-12-13-34-25(16-20)37-26(39)17-33-14-15-35-27-21-6-2-4-8-23(21)36-24-9-5-3-7-22(24)27/h2,4,6,8,12-13,16,19,33H,3,5,7,9-11,14-15,17-18H2,1H3,(H,32,40)(H,35,36)(H,34,37,39)

Standard InChI Key:  MYLYCZDLVLCRLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4789145

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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: 585.73

Molecular Weight (Monoisotopic): 585.2522

AlogP: 4.42

#Rotatable Bonds: 12

Polar Surface Area: 130.16

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.74

CX Basic pKa: 8.94

CX LogP: 3.96

CX LogD: 1.95

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.37

References

1. Jiang X,Zhou J,Wang Y,Chen L,Duan Y,Huang J,Liu C,Chen Y,Liu W,Sun H,Feng F,Qu W.  (2020)  Rational design and biological evaluation of a new class of thiazolopyridyl tetrahydroacridines as cholinesterase and GSK-3 dual inhibitors for Alzheimer's disease.,  207  [PMID:32950908] [10.1016/j.ejmech.2020.112751]

Source

Source(1):

• Scientific Literature