Details of the Drug

General Information of Drug (ID: DMT6APV)

Drug Name

2-Hydroxyethyl 18-methoxycoronaridinate

Synonyms

2-Hydroxyethyl 18-methoxycoronaridinate

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)

398.5

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H30N2O4
IUPAC Name: 2-hydroxyethyl (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: COCC[C@H]1CC2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OCCO
InChI: InChI=1S/C23H30N2O4/c1-28-10-7-16-12-15-13-23(22(27)29-11-9-26)20-18(6-8-25(14-15)21(16)23)17-4-2-3-5-19(17)24-20/h2-5,15-16,21,24,26H,6-14H2,1H3/t15?,16-,21-,23+/m0/s1
InChIKey: VOCSICAFSPBNRT-NVVKDKPXSA-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.