Details of the Drug

General Information of Drug (ID: DM0E37K)

Drug Name
Pegdinetanib
Synonyms BMS-844203
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25.Y Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 694.8
Logarithm of the Partition Coefficient (xlogp) -5.7
Rotatable Bond Count (rotbonds) 27
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C27H46N6O13S
IUPAC Name
(2R)-2-amino-3-[1-[3-[2-[4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoylamino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
Canonical SMILES
COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(C1=O)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C27H46N6O13S/c1-42-12-8-31-26(40)45-15-18(16-46-27(41)32-9-13-43-2)44-11-3-4-21(34)29-6-7-30-22(35)5-10-33-23(36)14-20(24(33)37)47-17-19(28)25(38)39/h18-20H,3-17,28H2,1-2H3,(H,29,34)(H,30,35)(H,31,40)(H,32,41)(H,38,39)/t19-,20?/m0/s1
InChIKey
PQEJXGNZBLONLG-XJDOXCRVSA-N
Cross-matching ID
PubChem CID
86278317
CAS Number
906450-24-6
DrugBank ID
DB05931
TTD ID
D0GM6E

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Non-small-cell lung cancer
ICD Disease Classification 2C25.Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01146171) Japanese Phase 1 Study of BMS-844203 (CT322). U.S. National Institutes of Health.
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: 1813).