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
ChEBI ID
CHEMBL487046
CAS Number
500533-94-8
TTD ID
D0ZW2F
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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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.