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
UNII
SSB56T0M0L
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).