Details of the Drug

General Information of Drug (ID: DMBIQV3)

• Drug Name: 4-Carboxycinnamic Acid

Indication

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

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 192.17
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C10H8O4
  IUPAC Name: 4-[(E)-2-carboxyethenyl]benzoic acid
  Canonical SMILES: C1=CC(=CC=C1/C=C/C(=O)O)C(=O)O
  InChI: InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
  InChIKey: HAEJSGLKJYIYTB-ZZXKWVIFSA-N
• Cross-matching ID:
  PubChem CID: 697959
  CAS Number: 19675-63-9
  DrugBank ID: DB02126
  TTD ID: D06EEJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hemoglobin (HB)	TTQO71U	HBA_HUMAN	Inhibitor	[1]

References

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