Details of the Drug

General Information of Drug (ID: DMDU8KC)

• Drug Name: Metkephamid
• Synonyms: METKEFAMIDE; UNII-MNL20FXH9Y; MNL20FXH9Y; Metkephamid; Metkephamide; Metkefamida; Metkefamidum; L-Methioninamide, L-tyrosyl-D-alanylglycyl-L-phenylalanyl-N2-methyl-; Metkefamidum [INN-Latin]; Metkefamida [INN-Spanish]; L-Tyrosyl-D-alanylglycyl-L-phenylalanyl-N2-methyl-L-methioninamide; Metkefamide [INN]; AC1NUZ1B; SCHEMBL329997; CHEMBL2220405; CTK2F4766
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 600.7
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 16
  Hydrogen Bond Donor Count; 6
  Hydrogen Bond Acceptor Count; 8
• Chemical Identifiers:
  Formula: C29H40N6O6S
  IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-4-methylsulfanylbutanamide
  Canonical SMILES: CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C(CCSC)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N
  InChI: InChI=1S/C29H40N6O6S/c1-18(33-28(40)22(30)15-20-9-11-21(36)12-10-20)27(39)32-17-25(37)34-23(16-19-7-5-4-6-8-19)29(41)35(2)24(26(31)38)13-14-42-3/h4-12,18,22-24,36H,13-17,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)/t18-,22+,23+,24+/m1/s1
  InChIKey: FWDIKROEWJOQIQ-JMBSJVKXSA-N
• Cross-matching ID:
  PubChem CID: 5464184
  CAS Number: 66960-34-7
  VARIDT ID: DR01649

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[1]

References

• [1] Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors. Bioorg Med Chem. 2012 Sep 15;20(18):5388-95.