Details of the Drug

General Information of Drug (ID: DMDKFGX)

Drug Name

15-nor-18-Methoxycornaridine

Synonyms

CHEMBL607096

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)

354.4

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H26N2O3
IUPAC Name: methyl (1S,17S)-16-(2-methoxyethyl)-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4,6,8-tetraene-1-carboxylate
Canonical SMILES: COCCC1[C@H]2[C@]3(CC1CN2CCC4=C3NC5=CC=CC=C45)C(=O)OC
InChI: InChI=1S/C21H26N2O3/c1-25-10-8-14-13-11-21(20(24)26-2)18-16(7-9-23(12-13)19(14)21)15-5-3-4-6-17(15)22-18/h3-6,13-14,19,22H,7-12H2,1-2H3/t13?,14?,19-,21+/m0/s1
InChIKey: VNPGFSWKZRZJCI-XZKBRSTLSA-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.