Details of the Drug

General Information of Drug (ID: DMDZE8N)

Drug Name
CAPROCTAMINE
Synonyms
CAPROCTAMINE; CHEMBL11805; SCHEMBL18398791; BDBM50067482; N,N''''-(octane-1,8-diyl)bis(6-((2-methoxybenzyl)(methyl)amino)-N-methylhexanamide); 6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid [8-({6-[(2-methoxy-benzyl)-methyl-amino]-hexanoyl}-methyl-amino)-octyl]-methyl-amide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 667
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 27
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C40H66N4O4
IUPAC Name
6-[(2-methoxyphenyl)methyl-methylamino]-N-[8-[6-[(2-methoxyphenyl)methyl-methylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide
Canonical SMILES
CN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)CC1=CC=CC=C1OC)CC2=CC=CC=C2OC
InChI
InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
InChIKey
HDAQKLAKMZNBQB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10055202
TTD ID
D0NJ5W

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity relationships of acetylcholinesterase noncovalent inhibitors based on a polyamine backbone. 4. Further investigation on the inne... J Med Chem. 2008 Nov 27;51(22):7308-12.