Details of the Drug

General Information of Drug (ID: DM5TR49)

Drug Name
XMT-1191
Synonyms XMT-1191; GTPL6486
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 544.6
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C29H40N2O8
IUPAC Name
5-[4-[[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]methyl]anilino]-5-oxopentanoic acid
Canonical SMILES
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)NCC4=CC=C(C=C4)NC(=O)CCCC(=O)O)OC)C
InChI
InChI=1S/C29H40N2O8/c1-18(2)8-13-22-28(3,39-22)26-25(36-4)21(14-15-29(26)17-37-29)38-27(35)30-16-19-9-11-20(12-10-19)31-23(32)6-5-7-24(33)34/h8-12,21-22,25-26H,5-7,13-17H2,1-4H3,(H,30,35)(H,31,32)(H,33,34)/t21-,22-,25-,26-,28+,29+/m1/s1
InChIKey
HRLDHINFRLTOEQ-UZHVHHFFSA-N
Cross-matching ID
PubChem CID
25227633
TTD ID
D0MT5K

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Methionine aminopeptidase 2 (METAP2) TTZL0OI MAP2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6486).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1573).