1FR

3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol

Created:2008-06-16
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count54
Aromatic Bond Count23
2D diagram of 1FR

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Chemical Component Summary

Name3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
Synonyms3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c]pyridin-3-yl]-phenyl}-propan-1-ol
Systematic Name (OpenEye OEToolkits)3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[4,5-d]pyridin-3-yl]phenyl]propan-1-ol
FormulaC23 H22 Cl N3 O2
Molecular Weight407.893
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc4cc(cc(c2noc1cnc(cc12)NC(c3ccccc3)C)c4)CCCO
SMILESCACTVS3.341C[CH](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4
SMILESOpenEye OEToolkits1.5.0CC(c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc(c4)Cl)CCCO
Canonical SMILESCACTVS3.341 C[C@H](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@H](c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc(c4)Cl)CCCO
InChIInChI1.03 InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyInChI1.03 MMGKIHLBFPJYJL-HNNXBMFYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB06897 
Name3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
Groups experimental
Synonyms3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Serine/threonine-protein kinase PLK1MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSR...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 24941248
ChEMBL CHEMBL490814