Details of the Drug

General Information of Drug (ID: DMQ6GBX)

Drug Name

NSC-45592

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): 2

Molecular Weight (mw)

512.5

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C22H16N4O7S2
IUPAC Name: 5-hydroxy-8-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Canonical SMILES: C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)O
InChI: InChI=1S/C22H16N4O7S2/c27-20-13-12-19(22-18(20)2-1-3-21(22)35(31,32)33)26-25-15-6-4-14(5-7-15)23-24-16-8-10-17(11-9-16)34(28,29)30/h1-13,27H,(H,28,29,30)(H,31,32,33)
InChIKey: KRSNYIGWUHIMKB-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphoribosylaminoimidazolecarboxamide formyltransferase (ATIC)	TT9NVXQ	PUR9_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Virtual screening of human 5-aminoimidazole-4-carboxamide ribonucleotide transformylase against the NCI diversity set by use of AutoDock to identif... J Med Chem. 2004 Dec 30;47(27):6681-90.