Details of the Drug

General Information of Drug (ID: DMP43HI)

Drug Name

4-(n-propyl)amino-3-nitrobenzoic acid

Synonyms

compound 5c [PMID: 17931863]

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 (mw)

224.21

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C10H12N2O4
IUPAC Name: 3-nitro-4-(propylamino)benzoic acid
Canonical SMILES: CCCNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI: InChI=1S/C10H12N2O4/c1-2-5-11-8-4-3-7(10(13)14)6-9(8)12(15)16/h3-4,6,11H,2,5H2,1H3,(H,13,14)
InChIKey: OVDGUTHABMXVMI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hydroxycarboxylic acid receptor 3 (HCAR3)	TT8WFXV	HCAR3_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	3-Nitro-4-amino benzoic acids and 6-amino nicotinic acids are highly selective agonists of GPR109b. Bioorg Med Chem Lett. 2007 Dec 1;17(23):6619-22.