Details of the Drug

General Information of Drug (ID: DMFBZEI)

Drug Name

NSC-30171

Synonyms

NSC-30171; CHEMBL375938; NSC30171; AC1L5O56; CTK7F2166; ZINC4748426; BDBM50158378; 5-(5-sulfamoyl-naphthalen-2-ylazo)-naphthalene-1-sulfonic acid; 5-[(5-sulfamoylnaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid; 5-[(e)-(5-sulfamoylnaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic 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)

441.5

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C20H15N3O5S2
IUPAC Name: 5-[(5-sulfamoylnaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid
Canonical SMILES: C1=CC2=C(C=CC(=C2)N=NC3=CC=CC4=C3C=CC=C4S(=O)(=O)O)C(=C1)S(=O)(=O)N
InChI: InChI=1S/C20H15N3O5S2/c21-29(24,25)19-8-1-4-13-12-14(10-11-15(13)19)22-23-18-7-2-6-17-16(18)5-3-9-20(17)30(26,27)28/h1-12H,(H2,21,24,25)(H,26,27,28)
InChIKey: PJYDTRSKIYLDEE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 232556
TTD ID: D02HXC

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)

MIA Detail

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.