3D Structure

2D Descriptor

SMMDB1142

Small molecule name Compound_19
Small molecule synonyms Not Available
Disease involved Alzheimer disease (AD)
Disease synonyms PRESENILE AND SENILE DEMENTIA
Disease OMIM ID 104300
Drug target name Acetylcholinesterase
Mode of action Antagonist
Clinical trial status Under Investigation (Click here for more information)
Reference 29278947
PubChem compound ID Not Available
DrugBank ID Not Available
KEGG compound ID Not Available
Targeted pathway Cholinergic synapse
Drug target synonyms AchE
UniProt ID of drug target P22303
UniGene ID of drug target 154495
Target Gene name ACHE
Target Gene synonyms YT; ACEE; ARACHE; N-ACHE
Target Gene ID 43
Target sequence Click here to view the sequences
Target Structure (PDB ID) 3LII
Kd (If available) Not Available [Reference ]
EC50 (If available) Not Available [Reference ]
Ki (If available) Not Available [Reference ]
IC50 (If available) 10.2-1.2 nM [Reference ]

3D Structure

2D Structure

2D Descriptor
Molecular formula C23H24N4O3
Molecular mass 0404.185 (kg/mol)
IUPAC name 3-(4-nitrophenyl)-[(5,6,7,8-tetrahydroacridin-1-ylamino)methyl]propanamide
Canonical SMILES O=C(CCc1ccc(cc1)N(=O)=O)NCNc2cccc3nc4CCCCc4cc23
Canonical SMARTS [c]1(-[#7]-[#6]-[#7]-[#6](-[#6]-[#6]-[c](:[c]:[c]:[c](-[#7](=[#8])=[#8]):[c]2):[c]2)=[#8]):[c](:[c]:[c](-[#6]-[#6]-[#6]3):[c]4-[#6]3):[c](:[n]4):[c]:[c]:[c]1
InChi(International Chemical Identifier) InChI=1S/C23H24N4O3/c28-23(13-10-16-8-11-18(12-9-16)27(29)30)25-15-24-21-6-3-7-22-19(21)14-17-4-1-2-5-20(17)26-22/h3,6-9,11-12,14,24H,1-2,4-5,10,13,15H2,(H,25,28)
LogD (Lipophilicity) 4.386
Molecular solubility 4.386 (mol/L)
Molecular weight 0404.462 (kg/mol)
pKa Value 8.86 10.01
# of Hydrogen bond acceptors ( Lipinski ) 007
# of Hydrogen bond donor ( Lipinski ) 02
# of Rings 4
# of Rotatable Bonds (RBN) 007
Molecular polar surface area 0099.84
Molecular surface area 405.08
# of Pi-Pi interaction 0
# of double bonds 11
# of chains 4
# of Aromatic rings 17
# of Aromatic bonds 3
Gasteiger charges 2.53e-002 -4.35e-002 -5.85e-002 -3.57e-002 7.21e-002 1.84e-002 -4.62e-002 -0.2525 4.42e-002 -2.58e-002 -1.02e-002 -4.74e-002 -4.88e-002 -2.61e-002 -0.2721 6.54e-002 -0.3025 0.2129 -0.2777 2.84e-002 -1.93e-002 -4.73e-002 -5.49e-002 -1.26e-002 0.173 -1.26e-002 -5.49e-002 0.5708 -0.4304 -0.4304
Dipole moment
Average bond length
Radius of gyration
Strain energy
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