Details of the Drug

General Information of Drug (ID: DMGL7TM)

Drug Name
Ro26-4550
Synonyms Ro-26-4550
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): 0 Molecular Weight (mw) 446.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H30N4O3
IUPAC Name
methyl (2S)-2-[[2-[(3R)-1-methanehydrazonoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate
Canonical SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)C[C@H]3CCCN(C3)C=NN
InChI
InChI=1S/C26H30N4O3/c1-33-26(32)24(29-25(31)17-23-8-5-15-30(18-23)19-28-27)16-22-13-11-21(12-14-22)10-9-20-6-3-2-4-7-20/h2-4,6-7,11-14,19,23-24H,5,8,15-18,27H2,1H3,(H,29,31)/t23-,24+/m1/s1
InChIKey
YQDXLNDLKSCQKX-RPWUZVMVSA-N
Cross-matching ID
PubChem CID
73755110
TTD ID
D09JHT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Interleukin 2 receptor (IL2R) TTAJU0S NOUNIPROTAC Antagonist [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: 5052).
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: 2297).