1UG

2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one

Created: 2013-06-07
Last modified:  2014-08-06

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count44
Aromatic Bond Count21
2D diagram of 1UG

Chemical Component Summary

Name2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
Systematic Name (OpenEye OEToolkits)2-azanyl-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one
FormulaC20 H14 N4 O S
Molecular Weight358.416
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C4c5c3c(Sc2c1ccccc1ccc2)cccc3nc5N=C(N)N4
SMILESCACTVS3.385NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)N
Canonical SMILESCACTVS3.385 NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)N
InChIInChI1.03 InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
InChIKeyInChI1.03 NSASWBYEPOLHJW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3099581
PubChem 72725330, 135566835
ChEMBL CHEMBL3099581