38H

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid

Created:2014-07-07
Last modified:  2014-10-15

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count0
Bond Count84
Aromatic Bond Count37
2D diagram of 38H
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Chemical Component Summary

Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
FormulaC35 H28 N8 O4 S2
Molecular Weight688.778
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1nc(sc1CCCOc4ccc(n3ncc2cncnc23)cc4)N6CCc5cccc(c5C6)C(=O)Nc7nc8ccccc8s7
SMILESCACTVS3.385OC(=O)c1nc(sc1CCCOc2ccc(cc2)n3ncc4cncnc34)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(c(s5)CCCOc6ccc(cc6)n7c8c(cncn8)cn7)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1nc(sc1CCCOc2ccc(cc2)n3ncc4cncnc34)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(c(s5)CCCOc6ccc(cc6)n7c8c(cncn8)cn7)C(=O)O
InChIInChI1.03 InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
InChIKeyInChI1.03 LMOJCFKMCAPGGY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3342192
PubChem 46836862
ChEMBL CHEMBL3342192