Details of the Drug

General Information of Drug (ID: DM2HN4D)

Drug Name

Predicentrine methiodide

Synonyms

predicentrine methiodide

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

483.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C21H26INO4
IUPAC Name: (6aS)-1,9,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2-ol;iodide
Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)O)C.[I-]
InChI: InChI=1S/C21H25NO4.HI/c1-22(2)7-6-12-9-16(23)21(26-5)20-14-11-18(25-4)17(24-3)10-13(14)8-15(22)19(12)20;/h9-11,15H,6-8H2,1-5H3;1H/t15-;/m0./s1
InChIKey: FAVKNAGZQSEXNM-RSAXXLAASA-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 alpha-4 (CHRNA4)	TT4H1MQ	ACHA4_HUMAN	Inhibitor	[1]
Neuronal acetylcholine receptor beta-2 (CHRNB2)	TT5KPZR	ACHB2_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-2 (CHRNB2)	DTT	CHRNB2	7.10E-08	-0.15	-0.85
Neuronal acetylcholine receptor alpha-4 (CHRNA4)	DTT	CHRNA4	3.51E-10	-0.15	-0.61

Molecular Expression Atlas (MEA)

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References

1	Aporphine metho salts as neuronal nicotinic acetylcholine receptor blockers. Bioorg Med Chem. 2007 May 15;15(10):3368-72.