2-(4-Ethoxybenzyl)-1-isopentyl-N-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-benzo[d]imidazole-5-carboxamide

ID: ALA4588547

Chembl Id: CHEMBL4588547

PubChem CID: 155567324

Max Phase: Preclinical

Molecular Formula: C37H43N5O2

Molecular Weight: 589.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(Cc2nc3cc(C(=O)NCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1

Standard InChI:  InChI=1S/C37H43N5O2/c1-4-44-28-16-13-26(14-17-28)23-35-41-33-24-27(15-18-34(33)42(35)22-19-25(2)3)37(43)39-21-20-38-36-29-9-5-7-11-31(29)40-32-12-8-6-10-30(32)36/h5,7,9,11,13-18,24-25H,4,6,8,10,12,19-23H2,1-3H3,(H,38,40)(H,39,43)

Standard InChI Key:  UIKPRYUVBQFRSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4588547

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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: 589.78

Molecular Weight (Monoisotopic): 589.3417

AlogP: 7.34

#Rotatable Bonds: 12

Polar Surface Area: 81.07

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.89

CX LogP: 7.08

CX LogD: 5.75

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -1.30

References

1. Scheiner M, Dolles D, Gunesch S, Hoffmann M, Nabissi M, Marinelli O, Naldi M, Bartolini M, Petralla S, Poeta E, Monti B, Falkeis C, Vieth M, Hübner H, Gmeiner P, Maitra R, Maurice T, Decker M..  (2019)  Dual-Acting Cholinesterase-Human Cannabinoid Receptor 2 Ligands Show Pronounced Neuroprotection in Vitro and Overadditive and Disease-Modifying Neuroprotective Effects in Vivo.,  62  (20): [PMID:31609608] [10.1021/acs.jmedchem.9b00623]

Source

Source(1):

• Scientific Literature