Details of the Drug

General Information of Drug (ID: DMLY6WX)

Drug Name

NSC-37031

Synonyms

NSC37031; NSC-37031; CHEMBL222993; 6271-99-4; 1-Naphthalenesulfonic acid, 3-((4-sulfo-2-naphthalenyl)-NNO-azoxy)-; 1-Naphthalenesulfonic acid, 3-[(4-sulfo-2-naphthalenyl)-NNO-azoxy]-; NSC 37031; AC1L5ULW; AC1Q6WZO; NCIStruc2_001212; NCIStruc1_001108; ZINC3953952; NCI37031; BDBM50158381; NCGC00013430; CCG-37290; 1-naphthalenesulfonic acid, 3,3'-[(z)-1-oxido-1,2-diazenediyl]bis-; ZINC100134612; NCGC00096545-01; NCGC00013430-02; NCI60_003411; (Z)-1,2-bis(4-sulfonaphthalen-2-yl)diazene oxide

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)

458.5

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C20H14N2O7S2
IUPAC Name: oxido-(4-sulfonaphthalen-2-yl)-(4-sulfonaphthalen-2-yl)iminoazanium
Canonical SMILES: C1=CC=C2C(=C1)C=C(C=C2S(=O)(=O)O)N=[N+](C3=CC4=CC=CC=C4C(=C3)S(=O)(=O)O)[O-]
InChI: InChI=1S/C20H14N2O7S2/c23-22(16-10-14-6-2-4-8-18(14)20(12-16)31(27,28)29)21-15-9-13-5-1-3-7-17(13)19(11-15)30(24,25)26/h1-12H,(H,24,25,26)(H,27,28,29)
InChIKey: JOYRCGQZVNLGGX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 235538
CAS Number: 6271-99-4
TTD ID: D0I2DB

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.