(+/-)-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)methoxy)methyl)pyridin-2-yl)urea

ID: ALA4516356

Chembl Id: CHEMBL4516356

PubChem CID: 155540051

Max Phase: Preclinical

Molecular Formula: C37H39N9O3

Molecular Weight: 657.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(COCc2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O

Standard InChI:  InChI=1S/C37H39N9O3/c47-36-28-10-7-13-31(34(28)32-14-5-6-18-46(32)36)41-37(48)42-33-20-24(15-16-38-33)22-49-23-25-21-45(44-43-25)19-17-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35/h1,3,7-8,10-11,13,15-16,20-21,32H,2,4-6,9,12,14,17-19,22-23H2,(H,39,40)(H2,38,41,42,48)

Standard InChI Key:  IDMGTGWKKYHBFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4516356

   ---

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: 657.78

Molecular Weight (Monoisotopic): 657.3176

AlogP: 6.25

#Rotatable Bonds: 10

Polar Surface Area: 139.19

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.84

CX Basic pKa: 8.88

CX LogP: 4.94

CX LogD: 3.61

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: -1.19

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