Details of the Drug

General Information of Drug (ID: DMEYKXL)

Drug Name
NSC-87877
Synonyms CHEMBL472004
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 459.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C19H13N3O7S2
IUPAC Name
8-hydroxy-7-[(6-sulfonaphthalen-2-yl)diazenyl]quinoline-5-sulfonic acid
Canonical SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)
InChIKey
XGMFVZOKHBRUTL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
92577
ChEBI ID
CHEBI:95064
CAS Number
56990-57-9
TTD ID
D00MFW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein-tyrosine phosphatase SHP-1 (PTPN6) TT369M5 PTN6_HUMAN Inhibitor [2]
Protein-tyrosine phosphatase SHP-2 (PTPN11) TT7WUAV PTN11_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [3]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [3]
Paxillin (PXN) OTVMMUOF PAXI_HUMAN Post-Translational Modifications [4]
Signal transducer and activator of transcription 3 (STAT3) OTAAGKYZ STAT3_HUMAN Post-Translational Modifications [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibitors of Src homology-2 domain containing protein tyrosine phosphatase-2 (Shp2) based on oxindole scaffolds. J Med Chem. 2008 Aug 28;51(16):4948-56.
2 Inhibition of Shp2/PTPN11 protein tyrosine phosphatase by NSC-87877, NSC-117199 and their analogs. US8987474.
3 The novel organic arsenical darinaparsin induces MAPK-mediated and SHP1-dependent cell death in T-cell lymphoma and Hodgkin lymphoma cells and human xenograft models. Clin Cancer Res. 2014 Dec 1;20(23):6023-33. doi: 10.1158/1078-0432.CCR-14-1532. Epub 2014 Oct 14.
4 Identification of protein tyrosine phosphatase SHP-2 as a new target of perfluoroalkyl acids in HepG2 cells. Arch Toxicol. 2017 Apr;91(4):1697-1707. doi: 10.1007/s00204-016-1836-2. Epub 2016 Aug 29.
5 Osteosarcoma cell proliferation suppression via SHP-2-mediated inactivation of the JAK/STAT3 pathway by tubocapsenolide A. J Adv Res. 2021 Jun 11;34:79-91. doi: 10.1016/j.jare.2021.06.004. eCollection 2021 Dec.