General Information of the Compound
Compound ID
CP0678838
Compound Name
{(2R,3S,4R,5R)-5-[4-amino-3-(1H-pyrazol-4-ylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl sulfamate
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Structure
Formula
C13H16N8O6S2
Molecular Weight
444.455
Canonical SMILES
Nc1ncnc2c1c(Sc1cn[nH]c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
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InChI
InChI=1S/C13H16N8O6S2/c14-10-7-11(17-4-16-10)21(20-12(7)28-5-1-18-19-2-5)13-9(23)8(22)6(27-13)3-26-29(15,24)25/h1-2,4,6,8-9,13,22-23H,3H2,(H,18,19)(H2,14,16,17)(H2,15,24,25)/t6-,8-,9-,13-/m1/s1
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InChIKey
HGZOAMRHNAMJEH-HTVVRFAVSA-N
Physicochemical Property
logP
-1.8779
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
217.38
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
13
Complexity
29

"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: 134500491
ChEMBL ID
CHEMBL4464238
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: PT04268, Ubiquitin-like modifier-activating enzyme ATG7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1280 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 16 nM
2 IC50 < 20 nM