Details of the Drug

General Information of Drug (ID: DMSYT0A)

Drug Name

NSC-87509

Synonyms

Salazinic acid; SALAZIC ACID; 521-39-1; NSC-87509; NSC87509; CHEMBL172439; Salacinic acid; EINECS 208-312-0; Salazinic acid, 2; NSC 87509; C18H12O10; MLS001049106; SCHEMBL3801772; cid_5320418; BDBM29673; MolPort-002-514-253; AKOS030493208; MCULE-8620897210; NCGC00241204-01; NCI60_041934; SMR000386938; trihydroxy-(hydroxymethyl)-methyl-dioxo-[ ]carbaldehyde; 7H-Isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde,1,3-dihydro-1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-

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)

388.3

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C18H12O10
IUPAC Name: 5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
Canonical SMILES: CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O
InChI: InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3
InChIKey: QQTKVXCQLZIJPP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5320418
CAS Number: 521-39-1
TTD ID: D0GX2A

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B)	TT4FDG6	CAC1B_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
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B)	DTT	CACNA1B	9.07E-01	7.11E-03	0.06

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.