627

N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE

Created: 2006-09-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count69
Aromatic Bond Count17
2D diagram of 627
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Chemical Component Summary

NameN-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
SynonymsDanusertib; PHA-739358
Systematic Name (OpenEye OEToolkits)N-[5-[(2R)-2-methoxy-2-phenyl-ethanoyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
FormulaC26 H30 N6 O3
Molecular Weight474.555
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5
SMILESCACTVS3.385CO[CH](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)C(c5ccccc5)OC
Canonical SMILESCACTVS3.385 CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5
Canonical SMILESOpenEye OEToolkits1.7.6 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)[C@@H](c5ccccc5)OC
InChIInChI1.03 InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
InChIKeyInChI1.03 XKFTZKGMDDZMJI-HSZRJFAPSA-N

Drug Info: DrugBank

DrugBank IDDB11778 
NameDanusertib
Groups investigational
DescriptionDanusertib has been used in trials studying the treatment of Leukemia.
SynonymsDanusertib
Categories
  • Acids, Carbocyclic
  • Amides
  • Benzene Derivatives
  • Benzoates
  • Protein Kinase Inhibitors
CAS number827318-97-8

Related Resource References

Resource NameReference
Pharos CHEMBL402548
PubChem 11442891
ChEMBL CHEMBL402548
ChEBI CHEBI:94490