Details of the Drug

General Information of Drug (ID: DM2SNXB)

• Drug Name: N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)
• Synonyms: N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL); Inhibitor 1; IH4; AC1LCW3V; DB02505; methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate; methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate; methyl [4'-({[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl][(4-pentylphenyl)carbonyl]amino}methyl)biphenyl-4-yl]acetate

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 592.8
  Logarithm of the Partition Coefficient (xlogp); 7
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C37H44N4O3
  IUPAC Name: methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate
  Canonical SMILES: CCCCCC1=CC=C(C=C1)C(=O)N(CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)OC)C4CCN(CC4)CC5=NC=CN5
  InChI: InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
  InChIKey: JJVQUUYZGJWBPW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 657149
  DrugBank ID: DB02505
  TTD ID: D0S4BV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Plasmepsin 2 (Malaria PLA2)	TTXMNHO	PLM2_PLAFA	Inhibitor	[1]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.