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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1 entries where 38H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	77
Chiral Atom Count	0
Bond Count	84
Aromatic Bond Count	37

2D diagram of 38H

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Chemical Component Summary
Name	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
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
Formula	C₃₅ H₂₈ N₈ O₄ S₂
Molecular Weight	688.778
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1nc(sc1CCCOc4ccc(n3ncc2cncnc23)cc4)N6CCc5cccc(c5C6)C(=O)Nc7nc8ccccc8s7
SMILES	CACTVS	3.385	OC(=O)c1nc(sc1CCCOc2ccc(cc2)n3ncc4cncnc34)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(c(s5)CCCOc6ccc(cc6)n7c8c(cncn8)cn7)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1nc(sc1CCCOc2ccc(cc2)n3ncc4cncnc34)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(c(s5)CCCOc6ccc(cc6)n7c8c(cncn8)cn7)C(=O)O
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	LMOJCFKMCAPGGY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3342192
PubChem	46836862
ChEMBL	CHEMBL3342192

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