Details of the Drug

General Information of Drug (ID: DM1MRFW)

Drug Name

NSC-119911

Synonyms

NSC119911; CHEMBL258670; CHEMBL3260988; NSC-119911; MLS-0111616.0001; AC1OBGP2; AC1NTI1U; AC1NS1JN; SCHEMBL2846330; SCHEMBL2846323; CHEMBL502775; (9Z)-9-(3,3-dihydroxyprop-2-enylidene)-5,6-dihydroxyxanthene-3,4-dione; ZINC3954334; BDBM50011357; NSC158917; NCI119911; CCG-36604; BDBM50373125; NSC-158917; 9-(3,3-dihydroxyprop-2-enylidene)-5,6-dihydroxyxanthene-3,4-dione; (E)-3-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)prop-2-enoic acid; 2-Propenoic acid, 3-(4,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)-, (2E)-

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)

314.25

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C16H10O7
IUPAC Name: (E)-3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid
Canonical SMILES: C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)/C=C/C(=O)O)O)O
InChI: InChI=1S/C16H10O7/c17-10-4-1-8-7(3-6-12(19)20)9-2-5-11(18)14(22)16(9)23-15(8)13(10)21/h1-6,17,21-22H,(H,19,20)/b6-3+
InChIKey: HVUVBNCTBKJHHZ-ZZXKWVIFSA-N

Cross-matching ID

PubChem CID: 54686376
TTD ID: D0GP7D

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

Jump to Detail Molecular Interaction Atlas of This Drug

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

Jump to Detail Molecular Expression Atlas of This Drug

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.