Details of the Drug

General Information of Drug (ID: DMVE69Y)

Drug Name

NSC-119913

Synonyms

NSC119913; NSC-119913; MLS-0111619.0001; 7-methyl-2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)bicyclo[2.2.1]hept-5-ene-3-carboxylic acid; 7-methyl-3-(4,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid; 7-methyl-2-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)bicyclo[2.2.1]hept-5-ene-3-carboxylic acid; AC1L6U1G; CHEMBL471004; cid_274125; SCHEMBL2777685; BDBM42000; CTK6B4006; NCI60_000473; 7-methyl-3-(4,6-trihydroxy-3-oxo-3H-xanthen-9-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

394.4

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H18O7
IUPAC Name: 7-methyl-3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Canonical SMILES: CC1C2C=CC1C(C2C3=C4C=CC(=O)C(=C4OC5=C3C=CC(=C5O)O)O)C(=O)O
InChI: InChI=1S/C22H18O7/c1-8-9-2-3-10(8)17(22(27)28)16(9)15-11-4-6-13(23)18(25)20(11)29-21-12(15)5-7-14(24)19(21)26/h2-10,16-17,23,25-26H,1H3,(H,27,28)
InChIKey: BSAMRWOMXJWVCE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 274125
TTD ID: D0Z5LU

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	[1]
Lipopolysaccharide-associated protein 1 (HSPA8)	TTMQL3K	HSP7C_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

MEA Detail

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References

1	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.