Details of the Drug

General Information of Drug (ID: DMMGHNA)

• Drug Name: 4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid
• Synonyms: 4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID; CHEMBL326611; 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid; 1z6p; AC1LCW3D; SCHEMBL4323472; NAQUAVBNIYTIIS-UHFFFAOYSA-N; BDBM50149303; DB04044; 4-[2-(3-nitrobenzoylamino)phenoxy]phthalic acid; 4-[2-(3-nitrobenzoylamino)-phenoxy]phthalic acid; 4-[2-(3-nitrobenzoylamino)-phenoxyl]phthalic acid; 4-[2-(3-Nitro-benzoylamino)-phenoxy]-phthalic acid; 4-[2-(3-nitrobenzamido)phenoxy]benzene-1,2-dicarboxylic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 422.3
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C21H14N2O8
  IUPAC Name: 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
  Canonical SMILES: C1=CC=C(C(=C1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OC3=CC(=C(C=C3)C(=O)O)C(=O)O
  InChI: InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
  InChIKey: NAQUAVBNIYTIIS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 657140
  DrugBank ID: DB04044
  TTD ID: D0E4SM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycogen phosphorylase muscle form (GP)	TTZHY6R	PYGM_HUMAN	Inhibitor	[1]

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
Glycogen phosphorylase muscle form (GP)	DTT	PYGM	2.69E-01	-0.23	-0.14

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.