2-(2-(cyclopropanecarboxamido)pyridin-4-yl)-N-methyl-4-(2-((1-(1,2,3,4-tetrahydroacridin-9-yl)-1H-1,2,3-triazol-4-yl)methoxy)ethoxy)thiazole-5-carboxamide

ID: ALA4777926

PubChem CID: 156165700

Max Phase: Preclinical

Molecular Formula: C32H32N8O4S

Molecular Weight: 624.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1

Standard InChI:  InChI=1S/C32H32N8O4S/c1-33-30(42)28-31(37-32(45-28)20-12-13-34-26(16-20)36-29(41)19-10-11-19)44-15-14-43-18-21-17-40(39-38-21)27-22-6-2-4-8-24(22)35-25-9-5-3-7-23(25)27/h2,4,6,8,12-13,16-17,19H,3,5,7,9-11,14-15,18H2,1H3,(H,33,42)(H,34,36,41)

Standard InChI Key:  NQJDLURKQPSDCR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777926

   ---

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: 624.73

Molecular Weight (Monoisotopic): 624.2267

AlogP: 4.52

#Rotatable Bonds: 11

Polar Surface Area: 146.04

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.93

CX Basic pKa: 6.79

CX LogP: 4.64

CX LogD: 4.55

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -1.69

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