ISDA: 9T6K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JT6

IUPAC Name: Glumetinib

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1cnc2ccc(-c3cn[nH]c3)cn12)n1ncc2ncc(-c3cn[nH]c3)cc21

InChI: InChI=1S/C19H13N9O2S/c29-31(30,19-10-21-18-2-1-12(11-27(18)19)14-5-22-23-6-14)28-17-3-13(15-7-24-25-8-15)4-20-16(17)9-26-28/h1-11H,(H,22,23)(H,24,25)

InChI Key: FSBTXOUJMVTKLN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H17 N9 O2 S

Molecular weight: 459.484

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-(1-methylpyrazol-4-yl)-1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonyl-pyrazolo[4,3-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3
InChIKey	InChI	1.06	RYBLECYFLJXEJX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2ccc3ncc(n3c2)[S](=O)(=O)n4ncc5ncc(cc45)c6cnn(C)c6
SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc3ncc(n3c2)[S](=O)(=O)n4ncc5ncc(cc45)c6cnn(C)c6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2ccc3ncc(n3c2)S(=O)(=O)n4c5cc(cnc5cn4)c6cnn(c6)C
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2ccc3ncc(n3c2)S(=O)(=O)n4c5cc(cnc5cn4)c6cnn(c6)C

Chemical Database Mapping

Database	Reference ID
DrugBank	DB15630
PubChem	117797905
SureChEMBL	SCHEMBL16368659

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