Details of the Drug

General Information of Drug (ID: DM752PU)

Drug Name
MGCD516
Synonyms Sitravatinib
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 2/3 [1]
Breast cancer 2C60-2C65 Phase 2 [2]
Non-small-cell lung cancer 2C25.Y Phase 1/2 [3]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 629.7
Topological Polar Surface Area (xlogp) 5.2
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C33H29F2N5O4S
IUPAC Name
1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Canonical SMILES
COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F
InChI
InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)
InChIKey
WLAVZAAODLTUSW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25212148
CAS Number
1123837-84-2
TTD ID
D05BLN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase (PK) TTU8W4S NOUNIPROTAC Inhibitor [3]
Proto-oncogene c-Met (MET) TTNDSF4 MET_HUMAN Inhibitor [4]
Proto-oncogene c-Met (MET) TTNDSF4 MET_HUMAN Inhibitor [5]
Proto-oncogene c-Ret (RET) TT4DXQT RET_HUMAN Inhibitor [6]
Proto-oncogene c-Ret (RET) TT4DXQT RET_HUMAN Inhibitor [5]
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Inhibitor [7]
Vascular endothelial growth factor receptor 3 (FLT-4) TTDCBX5 VGFR3_HUMAN Inhibitor [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
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
Proto-oncogene c-Met (MET) DTT MET 1.08E-03 -0.24 -0.4
Vascular endothelial growth factor receptor 3 (FLT-4) DTT FLT4 6.00E-01 -0.04 -0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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2 ClinicalTrials.gov (NCT04123704) Sitravatinib in Metastatic Breast Cancer. U.S. National Institutes of Health.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
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5 Role and relevance of TrkB mutations and expression in non-small cell lung cancer. Clin Cancer Res. 2011 May 1;17(9):2638-45.
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7 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).
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