General Information of the Compound
Compound ID
CP0180100
Compound Name
3-Methyl-7-nitro-1,2,3,4-tetrahydro-isoquinoline
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Synonyms
3-Methyl-7-nitro-1,2,3,4-tetrahydro-isoquinoline
3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
BDBM50077543
CHEMBL59719
Isoquinoline, 1,2,3,4-tetrahydro-3-methyl-7-nitro-
OTVSEAHLIUCIKT-UHFFFAOYSA-N
SCHEMBL7512740
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Structure
Formula
C10H12N2O2
Molecular Weight
192.218
Canonical SMILES
CC1Cc2ccc(cc2CN1)[N+]([O-])=O
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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
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InChIKey
OTVSEAHLIUCIKT-UHFFFAOYSA-N
Physicochemical Property
logP
1.629
Rotatable Bonds
1
Heavy Atom Count
14
Polar Areas
55.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
14

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 15407445
ChEMBL ID
CHEMBL59719
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01650, Alpha-2A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 4840 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 3-Methyl-7-nitro-1,2,3,4-tetrahydro-isoquinoline )
Drug Name 3-Methyl-7-nitro-1,2,3,4-tetrahydro-isoquinoline
Target(s)
Adrenergic receptor alpha-2A (ADRA2A)
Inhibitor