Details of the Drug

General Information of Drug (ID: DMZY6VX)

Drug Name

3-Methyl-7-nitro-1,2,3,4-tetrahydro-isoquinoline

Synonyms

CHEMBL59719; 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline; 3-Methyl-7-nitro-1,2,3,4-tetrahydro-isoquinoline; SCHEMBL7512740; Isoquinoline, 1,2,3,4-tetrahydro-3-methyl-7-nitro-; OTVSEAHLIUCIKT-UHFFFAOYSA-N; BDBM50077543

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)

192.21

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H12N2O2
IUPAC Name: 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
Canonical SMILES: CC1CC2=C(CN1)C=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C10H12N2O2/c1-7-4-8-2-3-10(12(13)14)5-9(8)6-11-7/h2-3,5,7,11H,4,6H2,1H3
InChIKey: OTVSEAHLIUCIKT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15407445
TTD ID: D01SRS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-2A (ADRA2A)	TTWG9A4	ADA2A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Exploring the active site of phenylethanolamine N-methyltransferase with 3-hydroxyethyl- and 3-hydroxypropyl-7-substituted-1,2,3,4-tetrahydroisoqui... Bioorg Med Chem Lett. 2005 Feb 15;15(4):1143-7.