Details of the Drug

General Information of Drug (ID: DM9ZOX4)

Drug Name
2-Acetylaminoethyl 18-methoxycoronaridinate
Synonyms 2-Acetylaminoethyl 18-methoxycoronaridinate
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): 0 Molecular Weight (mw) 439.5
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H33N3O4
IUPAC Name
2-acetamidoethyl (1S,17R,18S)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Canonical SMILES
CC(=O)NCCOC(=O)[C@@]12CC3C[C@@H]([C@@H]1N(C3)CCC4=C2NC5=CC=CC=C45)CCOC
InChI
InChI=1S/C25H33N3O4/c1-16(29)26-9-12-32-24(30)25-14-17-13-18(8-11-31-2)23(25)28(15-17)10-7-20-19-5-3-4-6-21(19)27-22(20)25/h3-6,17-18,23,27H,7-15H2,1-2H3,(H,26,29)/t17?,18-,23-,25+/m0/s1
InChIKey
PIPDTENSRZRDNA-BJASRFDRSA-N
Cross-matching ID
PubChem CID
46877890
TTD ID
D06CDG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuronal acetylcholine receptor beta-4 (CHRNB4) TTTVAFQ ACHB4_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
Neuronal acetylcholine receptor beta-4 (CHRNB4) DTT CHRNB4 8.30E-01 9.66E-03 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological evaluation of 18-methoxycoronaridine congeners. Potential antiaddiction agents. J Med Chem. 2003 Jun 19;46(13):2716-30.