General Information of the Compound
Compound ID
CP0238377
Compound Name
5-(2,5-dimethoxyphenyl)sulfanyl-9H-pyrimido[4,5-b]indole-2,4-diamine
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Structure
Formula
C18H17N5O2S
Molecular Weight
367.434
Canonical SMILES
COc1ccc(OC)c(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)c1
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InChI
InChI=1S/C18H17N5O2S/c1-24-9-6-7-11(25-2)13(8-9)26-12-5-3-4-10-14(12)15-16(19)22-18(20)23-17(15)21-10/h3-8H,1-2H3,(H5,19,20,21,22,23)
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InChIKey
TXHGXJGNQUMSBD-UHFFFAOYSA-N
Physicochemical Property
logP
3.4439
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
112.07
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
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: 137633842
ChEMBL ID
CHEMBL4069070
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 4300 nM
   TI
   LI
   LO
   TS
Protein ID: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000118 U-251MG Homo sapiens (Human)  1
1
IC50 = 10200 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 38400 nM
   TI
   LI
   LO
   TS