Details of the Drug

General Information of Drug (ID: DMN50OT)

Drug Name

NSC-324572

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): 1

Molecular Weight (mw)

527.6

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C23H21N5O6S2
IUPAC Name: 4-[3-methyl-4-[[3-methyl-4-(phenylsulfamoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Canonical SMILES: CC1=C(C=CC(=C1)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)S(=O)(=O)NC4=CC=CC=C4
InChI: InChI=1S/C23H21N5O6S2/c1-15-14-18(8-13-21(15)35(30,31)27-17-6-4-3-5-7-17)24-25-22-16(2)26-28(23(22)29)19-9-11-20(12-10-19)36(32,33)34/h3-14,22,27H,1-2H3,(H,32,33,34)
InChIKey: SFQBOTBDUOOSJB-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.