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]
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
PubChem CID
11715556
ChEBI ID
CHEMBL236011
CAS Number
68740-31-8
TTD ID
D0K3LQ

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]
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.