Details of the Drug

General Information of Drug (ID: DMFOR9Y)

Drug Name
TSR-011
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25.Y Phase 1/2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 577.7
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C33H44FN5O3
IUPAC Name
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
Canonical SMILES
CC(C)NC(=O)C1CCC(CC1)N2C3=C(C=CC(=C3)CN4CCC(CC4)C(C)(C)O)N=C2NC(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)
InChIKey
WSTUJEXAPHIEIM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57345941
CAS Number
1357920-84-3
TTD ID
D01HKZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ALK tyrosine kinase receptor (ALK) TTPMQSO ALK_HUMAN Inhibitor [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
ALK tyrosine kinase receptor (ALK) DTT ALK 7.19E-15 0.18 0.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02048488) A Phase I/IIa Open-Label, Dose Escalation and Cohort Expansion Trial of Oral TSR-011 in Patients With Advanced Solid Tumors and Lymphomas. U.S. National Institutes ofHealth.
2 Treatment of ALK-positive non-small cell lung cancer. Arch Pathol Lab Med. 2012 Oct;136(10):1201-4.