Details of the Drug

General Information of Drug (ID: DMF3G06)

• Drug Name: NSC-319745
• Synonyms: 61629-60-5; HB 093; NSC-319745; BRN 2168571; 4-(2-((5-Chloro-2-methoxybenzoyl)amino)ethyl)hydrocinnamic acid; 3-[4-[2-[(5-CHLORO-2-METHOXY-BENZOYL)AMINO]ETHYL]PHENYL]PROPANOIC ACID; 3-(4-(2-(5-Chlor-2-methoxy-benzamido)-aethyl)phenyl)-propionsaeure [German]; 3-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]propanoic acid; HYDROCINNAMIC ACID, 4-(2-((5-CHLORO-2-METHOXYBENZOYL)AMINO)ETHYL)-; AC1L2AFL; CHEMBL597112; SCHEMBL11481071; CTK5B3505; DTXSID00210642; AIEFQKOARQRACO-UHFFFAOYSA-N; ZINC1572211; HB-093; NSC319745

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); 361.8
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C19H20ClNO4
  IUPAC Name: 3-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]propanoic acid
  Canonical SMILES: COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)CCC(=O)O
  InChI: InChI=1S/C19H20ClNO4/c1-25-17-8-7-15(20)12-16(17)19(24)21-11-10-14-4-2-13(3-5-14)6-9-18(22)23/h2-5,7-8,12H,6,9-11H2,1H3,(H,21,24)(H,22,23)
  InChIKey: AIEFQKOARQRACO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 43709
  CAS Number: 61629-60-5
  TTD ID: D06RGX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA [cytosine-5]-methyltransferase (DNMT)	TTHVCUP	NOUNIPROTAC	Inhibitor	[1]
DNA [cytosine-5]-methyltransferase 3B (DNMT3B)	TT6VZ78	DNM3B_HUMAN	Inhibitor	[1]

References

• [1] Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation. Bioorg Med Chem. 2010 Jan 15;18(2):822-9.