Details of the Drug

General Information of Drug (ID: DMI6WA7)

Drug Name

NSC-58046

Synonyms

CHEMBL222994; 84-94-6; 1,5-Naphthalenedisulfonic acid, 3-[(4-amino-2-methylphenyl)azo]-; 1,5-Naphthalenedisulfonic acid, 3-((4-amino-2-methylphenyl)azo)-; 1,5-Naphthalenedisulfonic acid, 3-(2-(4-amino-2-methylphenyl)diazenyl)-; NSC-58046; 1,5-Naphthalenedisulfonic acid, 3-[2-(4-amino-2-methylphenyl)diazenyl]-; EINECS 201-575-2; 6629-26-1; SCHEMBL4650840; AC1L25M6; SCHEMBL12559081; DTXSID2058914; CTK2F6804; ZINC4707344; 3-((4-Amino-2-methylphenyl)azo)-1,5-naphthalenedisulfonic acid; ZINC13586631; BDBM50158380; AKOS030539754

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

444.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C17H15N3NaO6S2+
IUPAC Name: sodium;3-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,5-disulfonic acid
Canonical SMILES: CC1=C(C=CC(=C1)N)N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O.[Na+]
InChI: InChI=1S/C17H15N3O6S2.Na/c1-10-7-11(18)5-6-15(10)20-19-12-8-14-13(17(9-12)28(24,25)26)3-2-4-16(14)27(21,22)23;/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26);/q;+1
InChIKey: ZOQLBEREMFTVSI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 54603237
CAS Number: 6629-26-1
TTD ID: D0D9NQ

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.