8X7

1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

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is present as a standalone ligand in 3 entries

as a non-polymer is covalently linked to polymer or other heterogen groups 1 entries

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Chemical Component Summary
Name	1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Identifiers	6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-3-one
Formula	C₂₇ H₃₂ N₈ O₂
Molecular Weight	500.595
Type	NON-POLYMER
Isomeric SMILES	CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O
InChI	InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
InChIKey	BKWJAKQVGHWELA-UHFFFAOYSA-N

Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	18

Drug Info: DrugBank

DrugBank ID	DB11740 ?
Name	Adavosertib
Groups	investigational
Description	MK-1775 has been used in trials studying the treatment of LYMPHOMA, Neoplasms, Ovarian Cancer, Tongue Carcinoma, and Adult Glioblastoma, among others.
Synonyms	Adavosertib
Categories	Enzyme Inhibitors Pyrimidines
CAS number	955365-80-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Wee1-like protein kinase	MSFLSRQQPPPPRRAGAACTLRQKLIFSPCSDCEEEEEEEEEEGSGHSTG...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682