General Information of the Compound
Compound ID
CP0167757
Compound Name
8-(2,5-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-purin-6-ylamine
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Structure
Formula
C18H19N5O2S
Molecular Weight
369.45
Canonical SMILES
COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
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InChI
InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-10-12(24-2)7-8-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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InChIKey
COCHTDZHHBDUTK-UHFFFAOYSA-N
Physicochemical Property
logP
2.9903
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
88.08
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
26

"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: 10177135
SID: 15172551
ChEMBL ID
CHEMBL273986
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: PT01500, Heat shock protein HSP 90-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000261 SK-BR-3 Homo sapiens (Human)  1
1
EC50 = 160 nM
   TI
   LI
   LO
   TS
CL000695 CHL Cricetulus griseus (Chinese hamster)  1
1
EC50 > 75000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000261 SK-BR-3 Homo sapiens (Human)  1
1
IC50 = 1900 nM
   TI
   LI
   LO
   TS