2-(2-(2-((2-((6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)amino)acetamido)pyridin-4-yl)-4-(cyclopropylmethoxy)-N-methylthiazole-5-carboxamide

ID: ALA4777788

PubChem CID: 162643918

Max Phase: Preclinical

Molecular Formula: C31H34ClN7O3S

Molecular Weight: 620.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2)nc1OCC1CC1

Standard InChI:  InChI=1S/C31H34ClN7O3S/c1-33-29(41)28-30(42-17-18-6-7-18)39-31(43-28)19-10-11-35-25(14-19)38-26(40)16-34-12-13-36-27-21-4-2-3-5-23(21)37-24-15-20(32)8-9-22(24)27/h8-11,14-15,18,34H,2-7,12-13,16-17H2,1H3,(H,33,41)(H,36,37)(H,35,38,40)

Standard InChI Key:  WFLNSPBNQAGFFF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777788

   ---

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: 620.18

Molecular Weight (Monoisotopic): 619.2132

AlogP: 5.07

#Rotatable Bonds: 12

Polar Surface Area: 130.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.74

CX Basic pKa: 8.35

CX LogP: 4.57

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -1.46

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