(+)-(S)-1-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)urea

ID: ALA4443468

PubChem CID: 138320049

Max Phase: Preclinical

Molecular Formula: C35H35N9O2

Molecular Weight: 613.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O

Standard InChI:  InChI=1S/C35H35N9O2/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-20-22(15-16-36-31)29-21-43(42-41-29)19-17-37-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,37,38)(H2,36,39,40,46)/t30-/m0/s1

Standard InChI Key:  BNBWNJAILLASJW-PMERELPUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4443468

   ---

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: 613.73

Molecular Weight (Monoisotopic): 613.2914

AlogP: 6.20

#Rotatable Bonds: 7

Polar Surface Area: 129.96

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.82

CX Basic pKa: 8.88

CX LogP: 5.29

CX LogD: 3.96

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.20

Np Likeness Score: -1.24

References

1. Oukoloff K, Coquelle N, Bartolini M, Naldi M, Le Guevel R, Bach S, Josselin B, Ruchaud S, Catto M, Pisani L, Denora N, Iacobazzi RM, Silman I, Sussman JL, Buron F, Colletier JP, Jean L, Routier S, Renard PY..  (2019)  Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.,  168  [PMID:30798053] [10.1016/j.ejmech.2018.12.063]

Source

Source(1):

• Scientific Literature