Details of the Drug

General Information of Drug (ID: DMG2UJS)

• Drug Name: Monomethyl-auristatin-E
• Synonyms: Monomethyl auristatin E; UNII-V7I58RC5EJ; MMAE; V7I58RC5EJ; N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide; Monomethyl auristatin E (MMAE); Monomethylauristatin E; 4Q5; monomethyl-auristatin-e-mmae; MMAE, monomethyl auristatin E; SCHEMBL5402144; CHEMBL2103835; AOB5196; DASWEROEPLKSEI-UIJRFTGLSA-N; C39H67N5O7; MFCD22124498; ZINC85537145; s7721; CS-0837
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 718
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 20
  Hydrogen Bond Donor Count; 4
  Hydrogen Bond Acceptor Count; 8
• Chemical Identifiers:
  Formula: C39H67N5O7
  IUPAC Name: (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
  Canonical SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC
  InChI: InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1
  InChIKey: DASWEROEPLKSEI-UIJRFTGLSA-N
• Cross-matching ID:
  PubChem CID: 11542188
  CAS Number: 474645-27-7
  VARIDT ID: DR01708
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Multidrug resistance-associated protein 3 (ABCC3)	DTQ3ZHF	MRP3_HUMAN	Substrate	[1]

References

• [1] Functional genomics identifies ABCC3 as a mediator of taxane resistance in HER2-amplified breast cancer. Cancer Res. 2008 Jul 1;68(13):5380-9.