General Information of the Compound
Compound ID
CP0558930
Compound Name
(1R,2S,3S)-3-(8-aminoimidazo[1,2-a]pyrazin-3-yl)cyclopentane-1,2-diol
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Structure
Formula
C11H14N4O2
Molecular Weight
234.259
Canonical SMILES
Nc1nccn2c(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
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InChI
InChI=1S/C11H14N4O2/c12-10-11-14-5-7(15(11)4-3-13-10)6-1-2-8(16)9(6)17/h3-6,8-9,16-17H,1-2H2,(H2,12,13)/t6-,8+,9-/m0/s1
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InChIKey
BDFNQTDHTKBKRY-ZQARSLAVSA-N
Physicochemical Property
logP
-0.0893
Rotatable Bonds
1
Heavy Atom Count
17
Polar Areas
96.67
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
17

"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: 44189703
SID: 85185341
ChEMBL ID
CHEMBL3290650
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: PT01324, Adenosylhomocysteinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 1.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 250 nM