Details of the Drug

General Information of Drug (ID: DMIK7XV)

Drug Name

1,3-bis(nitrooxy)propan-2-yl 2-acetoxybenzoate

Synonyms

CHEMBL467905; 1,3-dinitrooxy-2-propyl 2-acetoxybenzoate; 1,3-bis(nitrooxy)propan-2-yl 2-acetoxybenzoate; SCHEMBL8318285; BDBM50258493

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)

344.23

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C12H12N2O10
IUPAC Name: 1,3-dinitrooxypropan-2-yl 2-acetyloxybenzoate
Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChI: InChI=1S/C12H12N2O10/c1-8(15)23-11-5-3-2-4-10(11)12(16)24-9(6-21-13(17)18)7-22-14(19)20/h2-5,9H,6-7H2,1H3
InChIKey: KDHWEMULLOVCEH-UHFFFAOYSA-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 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

Molecular Expression Atlas (MEA)

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References

1	Dinitroglyceryl and diazen-1-ium-1,2-diolated nitric oxide donor ester prodrugs of aspirin, indomethacin and ibuprofen: synthesis, biological evalu... Bioorg Med Chem Lett. 2009 Jun 1;19(11):3014-8.