General Information of the Compound
Compound ID
CP0079656
Compound Name
1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
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Structure
Formula
C16H17IN2O2
Molecular Weight
396.228
Canonical SMILES
Nc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1I
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InChI
InChI=1S/C16H17IN2O2/c17-12-5-9(1-2-13(12)18)6-14-11-8-16(21)15(20)7-10(11)3-4-19-14/h1-2,5,7-8,14,19-21H,3-4,6,18H2
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InChIKey
QWTXDWOAXDXJFU-UHFFFAOYSA-N
Physicochemical Property
logP
2.7141
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
78.51
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 10548754
SID: 15575777
ChEMBL ID
CHEMBL122990
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: PT01494, Beta-2 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 6.457 nM
   TI
   LI
   LO
   TS