General Information of Drug (ID: DMATEL0)

Drug Name
Vorsetuzumab mafodotin
Indication
Disease Entry ICD 11 Status REF
Renal cell carcinoma 2C90 Discontinued in Phase 1 [1]
Drug Type
Antibody
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 1046.3
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 31
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C52H83N7O13S
IUPAC Name
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
Canonical SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN3C(=O)CC(C3=O)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C52H83N7O13S/c1-12-32(6)45(38(71-10)27-41(61)58-25-19-22-37(58)46(72-11)33(7)47(63)54-36(52(69)70)26-34-20-15-13-16-21-34)57(9)50(66)43(30(2)3)55-48(64)44(31(4)5)56(8)40(60)23-17-14-18-24-59-42(62)28-39(49(59)65)73-29-35(53)51(67)68/h13,15-16,20-21,30-33,35-39,43-46H,12,14,17-19,22-29,53H2,1-11H3,(H,54,63)(H,55,64)(H,67,68)(H,69,70)/t32-,33+,35-,36-,37-,38+,39?,43-,44-,45-,46+/m0/s1
InChIKey
BXTJCSYMGFJEID-XMTADJHZSA-N
Cross-matching ID
PubChem CID
86278355
DrugBank ID
DB15352
TTD ID
D08WTE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CD70 antigen (CD27-L) TTNCIE0 CD70_HUMAN Not Available [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Renal cell carcinoma
ICD Disease Classification 2C90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
CD70 antigen (CD27-L) DTT CD70 1.53E-09 0.76 2.84
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800020387)
2 National Cancer Institute Drug Dictionary (drug id 660730).