Details of the Drug

General Information of Drug (ID: DMAQMXJ)

Drug Name

N-(2-Propyloxy-4-nitrophenyl)methanesulfonamide

Synonyms

CHEMBL204184; N-(2-n-propyloxy-4-nitrophenyl)methanesulfonamide; 880145-98-2; N-(2-Propyloxy-4-nitrophenyl)methanesulfonamide; SCHEMBL3301465; CTK6E5797; BDBM50182536; AKOS015965877; N-(4-nitro-2-propoxyphenyl)methanesulfonamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

274.3

Topological Polar Surface Area (xlogp)

1.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C10H14N2O5S
IUPAC Name: N-(4-nitro-2-propoxyphenyl)methanesulfonamide
Canonical SMILES: CCCOC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C
InChI: InChI=1S/C10H14N2O5S/c1-3-6-17-10-7-8(12(13)14)4-5-9(10)11-18(2,15)16/h4-5,7,11H,3,6H2,1-2H3
InChIKey: GUPXOWXEFMIHHE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11680642
TTD ID: D0E3IK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel sulfonanilide analogues suppress aromatase expression and activity in breast cancer cells independent of COX-2 inhibition. J Med Chem. 2006 Feb 23;49(4):1413-9.
2	Effective aromatase inhibition by anastrozole in a patient with gonadotropin-independent precocious puberty in McCune-Albright syndrome. J Pediatr Endocrinol Metab. 2002;15 Suppl 3:945-8.
3	Aromatase inhibitors--theoretical concept and present experiences in the treatment of endometriosis. Zentralbl Gynakol. 2003 Jul-Aug;125(7-8):247-51.
4	Aminoglutethimide-induced protein free radical formation on myeloperoxidase: a potential mechanism of agranulocytosis. Chem Res Toxicol. 2007 Jul;20(7):1038-45.
5	Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approach. J Med Chem. 2005 Nov 17;48(23):7282-9.
6	Aromatase inhibitors for male infertility. J Urol. 2002 Feb;167(2 Pt 1):624-9.
7	Toremifene-atamestane; alone or in combination: predictions from the preclinical intratumoral aromatase model. J Steroid Biochem Mol Biol. 2008 Jan;108(1-2):1-7.
8	Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.
9	Highly potent first examples of dual aromatase-steroid sulfatase inhibitors based on a biphenyl template. J Med Chem. 2010 Mar 11;53(5):2155-70.
10	Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.