FBL

(2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL

Created:2002-06-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count55
Aromatic Bond Count18
2D diagram of FBL

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Chemical Component Summary

Name(2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
Systematic Name (OpenEye OEToolkits)(2S)-1-[4-[[4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-dimethylamino-propan-2-ol
FormulaC21 H23 Cl2 N5 O2
Molecular Weight448.346
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1cc(c(Cl)cc1)Nc2nc(ncc2)Nc3ccc(OCC(O)CN(C)C)cc3
SMILESCACTVS3.341CN(C)C[CH](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
SMILESOpenEye OEToolkits1.5.0CN(C)CC(COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O
Canonical SMILESCACTVS3.341 CN(C)C[C@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 CN(C)C[C@@H](COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O
InChIInChI1.03 InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1
InChIKeyInChI1.03 GNLAGGCSJGJECE-INIZCTEOSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07755 
Name(2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
Groups experimental
Synonyms(2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Cyclin-dependent kinase 2MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...unknown
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

Related Resource References

Resource NameReference
PubChem 445953