Details of the Drug

General Information of Drug (ID: DMV7TMB)

Drug Name
Benzimidazole derivative 6
Synonyms PMID28270010-Compound-Figure7-1
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Patented [1]
Drug Type
Small molecular drug
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
ChEBI ID
CHEMBL5739773
CAS Number
1357920-84-3
TTD ID
D0T3TZ
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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 [1]
Tropomyosin-related kinase A (TrkA) TTTDVOJ NTRK1_HUMAN Inhibitor [1]
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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
Tropomyosin-related kinase A (TrkA) DTT NTRK1 8.72E-01 -0.04 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Tropomyosin receptor kinase inhibitors: an updated patent review for 2010-2016 - Part I.Expert Opin Ther Pat. 2017 Jun;27(6):733-751.