EML

2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol

Created:	2010-05-11
Last modified:	2021-03-01

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1 entries where EML is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	21

2D diagram of EML

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Chemical Component Summary
Name	2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol
Synonyms	SCH 1473759
Systematic Name (OpenEye OEToolkits)	2-[ethyl-[[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-methyl-propan-1-ol
Formula	C₂₀ H₂₆ N₈ O S
Molecular Weight	426.538
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1ncc(c1)c2cnc3n2cc(nc3Nc4snc(c4)CN(CC)C(C)(C)CO)C
SMILES	CACTVS	3.370	CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH]nc4)sn1)C(C)(C)CO
SMILES	OpenEye OEToolkits	1.7.0	CCN(Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO
Canonical SMILES	CACTVS	3.370	CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH]nc4)sn1)C(C)(C)CO
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC[N@](Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO
InChI	InChI	1.03	InChI=1S/C20H26N8OS/c1-5-27(20(3,4)12-29)11-15-6-17(30-26-15)25-18-19-21-9-16(14-7-22-23-8-14)28(19)10-13(2)24-18/h6-10,29H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKey	InChI	1.03	RHGZQGXELRMGES-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1232515
PubChem	25144732
ChEMBL	CHEMBL1232515

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