Details of the Drug

General Information of Drug (ID: DMOYC0U)

Drug Name

18-Methylaminocoronaridine

Synonyms

18-Methylaminocoronaridine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

367.5

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H29N3O2
IUPAC Name: methyl (1S,17R,18S)-17-[2-(methylamino)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Canonical SMILES: CNCC[C@H]1CC2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
InChI: InChI=1S/C22H29N3O2/c1-23-9-7-15-11-14-12-22(21(26)27-2)19-17(8-10-25(13-14)20(15)22)16-5-3-4-6-18(16)24-19/h3-6,14-15,20,23-24H,7-13H2,1-2H3/t14?,15-,20-,22+/m0/s1
InChIKey: YKMOJVPLIUXEIP-JNBMDGLNSA-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]

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Molecular Interaction Atlas (MIA)

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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)

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References

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