79A

3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

Created:2016-09-14
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count1
Bond Count40
Aromatic Bond Count12
2D diagram of 79A

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Chemical Component Summary

Name3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
SynonymsPT2385
Systematic Name (OpenEye OEToolkits)3-[[(1~{S})-2,2-bis(fluoranyl)-7-methylsulfonyl-1-oxidanyl-1,3-dihydroinden-4-yl]oxy]-5-fluoranyl-benzenecarbonitrile
FormulaC17 H12 F3 N O4 S
Molecular Weight383.342
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O
SMILESCACTVS3.385C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[CH](O)c13
SMILESOpenEye OEToolkits2.0.6CS(=O)(=O)c1ccc(c2c1C(C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N
Canonical SMILESCACTVS3.385 C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[C@@H](O)c13
Canonical SMILESOpenEye OEToolkits2.0.6 CS(=O)(=O)c1ccc(c2c1[C@@H](C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N
InChIInChI1.03 InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
InChIKeyInChI1.03 ONBSHRSJOPSEGS-INIZCTEOSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB16055 
NamePT-2385
Groups investigational
DescriptionPT-2385 is under investigation in clinical trial NCT03108066 (PT2385 for the Treatment of Von Hippel-lindau Disease-associated Clear Cell Renal Cell Carcinoma).
SynonymsPT-2385
CAS number1672665-49-4

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Endothelial PAS domain-containing protein 1MTADKEKKRSSSERRKEKSRDAARCRRSKETEVFYELAHELPLPHSVSSH...unknowninhibitor
Hypoxia-inducible factor 1-alphaMEGAGGANDKKKISSERRKEKSRDAARSRRSKESEVFYELAHQLPLPHNV...unknowninhibitor
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
Pharos CHEMBL4173075
PubChem 91754484
ChEMBL CHEMBL4173075