Details of the Drug

General Information of Drug (ID: DM5IFU9)

Drug Name

NMI-1182

Synonyms

Naproxen-related CINOD, NitroMed

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

394.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C17H18N2O9
IUPAC Name: [(2R)-2,3-dinitrooxypropyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Canonical SMILES: C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChI: InChI=1S/C17H18N2O9/c1-11(12-3-4-14-8-15(25-2)6-5-13(14)7-12)17(20)26-9-16(28-19(23)24)10-27-18(21)22/h3-8,11,16H,9-10H2,1-2H3/t11-,16+/m0/s1
InChIKey: DHMLCNFGWGUOSW-MEDUHNTESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase (COX)	TTK0943	PGH1_HUMAN ; PGH2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800020060)
2	NMI-1182, a gastro-protective cyclo-oxygenase-inhibiting nitric oxide donor. Inflammopharmacology. 2005;12(5-6):521-34.