ML9

2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Created: 2010-04-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count61
Aromatic Bond Count12
2D diagram of ML9
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Chemical Component Summary

Name2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one
Systematic Name (OpenEye OEToolkits)2-azanyl-8-[4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methyl-pyrido[2,3-d]pyrimidin-7-one
FormulaC22 H27 N5 O4
Molecular Weight425.481
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C2C(=Cc1c(nc(nc1C)N)N2C3CCC(OCCO)CC3)c4ccc(OC)nc4
SMILESCACTVS3.370COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([CH]4CC[CH](CC4)OCCO)C2=O
SMILESOpenEye OEToolkits1.7.0Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3ccc(nc3)OC)C4CCC(CC4)OCCO
Canonical SMILESCACTVS3.370 COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([C@H]4CC[C@@H](CC4)OCCO)C2=O
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3ccc(nc3)OC)C4CCC(CC4)OCCO
InChIInChI1.03 InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-
InChIKeyInChI1.03 XDLYKKIQACFMJG-WKILWMFISA-N

Drug Info: DrugBank

DrugBank IDDB11974 
NamePF-04691502
Groups investigational
DescriptionPF-04691502 has been used in trials studying the treatment of Cancer, Breast Neoplasms, Early Breast Cancer (Phase 2), and Advanced Breast Cancer (Phase 1b).
SynonymsPF-04691502
Categories
  • Phosphatidylinositol 3-Kinases, antagonists & inhibitors
  • Pyridines
CAS number1013101-36-4

Drug Targets

NameTarget SequencePharmacological ActionActions
Serine/threonine-protein kinase mTORMLGTGPAAATTAATTSSNVSVLQQFASGLKSRNEETRAKAAKELQHYVTM...unknownmodulator
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformMELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRK...unknownmodulator
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