Details of the Drug

General Information of Drug (ID: DMW4J0P)

• Drug Name: Chloroacetyl ester derivative 1
• Synonyms: PMID26560530-Compound-10
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 372.76
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C15H17ClN2O7
  IUPAC Name: 2-[[(2S)-3-(2-chloroacetyl)oxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
  Canonical SMILES: C1=CC=C(C=C1)COC(=O)N[C@@H](COC(=O)CCl)C(=O)NCC(=O)O
  InChI: InChI=1S/C15H17ClN2O7/c16-6-13(21)24-9-11(14(22)17-7-12(19)20)18-15(23)25-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,22)(H,18,23)(H,19,20)/t11-/m0/s1
  InChIKey: UEILGHHGUUQOCS-NSHDSACASA-N
• Cross-matching ID:
  PubChem CID: 88174183
  TTD ID: D04LLK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tissue transglutaminase (TG2)	TT2F4OL	TGM2_HUMAN	Inhibitor	[1]

References

• [1] Transglutaminase inhibitors: a patent review.Expert Opin Ther Pat. 2016;26(1):49-63.