Details of the Drug

General Information of Drug (ID: DMWJ2PM)

Drug Name

N,N-Dimethylaminoethyl 18-methoxycoronaridinate

Synonyms

CHEMBL607047

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)

425.6

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H35N3O3
IUPAC Name: 2-(dimethylamino)ethyl (1S,17R)-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: CN(C)CCOC(=O)[C@@]12CC3C[C@@H](C1N(C3)CCC4=C2NC5=CC=CC=C45)CCOC
InChI: InChI=1S/C25H35N3O3/c1-27(2)11-13-31-24(29)25-15-17-14-18(9-12-30-3)23(25)28(16-17)10-8-20-19-6-4-5-7-21(19)26-22(20)25/h4-7,17-18,23,26H,8-16H2,1-3H3/t17?,18-,23?,25+/m0/s1
InChIKey: NLVQALDWFSJMGA-WXPGHXCBSA-N

Cross-matching ID

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.