Details of the Drug

General Information of Drug (ID: DMKHMS4)

Drug Name
NSC-119910
Synonyms
NSC119910; NSC-119910; CHEMBL487046; Gbetagamma Modulator I, M119; 2-(4,5,6-Trihydroxy-3-oxo-3H-xanthen-9-yl)-cyclohexane-1-carboxylic acid; AC1L6U1C; SCHEMBL2778459; cid_274122; SCHEMBL16556406; BDBM50246208; NCI60_000471; MLS-0111618.0001; 2-(4,6-trihydroxy-3-oxo-3H-xanthen-9-yl)cyclohexanecarboxylic acid; 2-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)cyclohexanecarboxylic acid; Cyclohexanecarboxylic acid, 2-(4,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)-; 2-(4,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)cyclohexanecarboxylic acid
Indication
Disease Entry ICD 11 Status REF
Cardiac failure BD10-BD13 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 370.4
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H18O7
IUPAC Name
2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)cyclohexane-1-carboxylic acid
Canonical SMILES
C1CCC(C(C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O)C(=O)O
InChI
InChI=1S/C20H18O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h5-10,21,23-24H,1-4H2,(H,25,26)
InChIKey
CAVIJGGXNIURPI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
274122
CAS Number
500533-94-8
TTD ID
D0ZW2F

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Heat shock protein 70 (HSP70) TTHYBIX HS71A_HUMAN ; HS71B_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cardiac failure
ICD Disease Classification BD10-BD13
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Heat shock protein 70 (HSP70) DTT HSPA1A; HSPA1B 1.03E-20 0.32 1.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
2 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.