Details of the Drug

General Information of Drug (ID: DMABZH6)

Drug Name
PMID21561767C8h
Synonyms GTPL8170; BDBM50345579
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 582.6
Topological Polar Surface Area (xlogp) 2.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C30H33F3N6O3
IUPAC Name
5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N,1-dimethylimidazole-2-carboxamide
Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)CCO)C(F)(F)F)C#CC4=CN=C(N4C)C(=O)NC
InChI
InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
InChIKey
SUXYGJZMCWKJJI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46864270
TTD ID
D02BXJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ABL messenger RNA (ABL mRNA) TT6B75U ABL1_HUMAN Inhibitor [1]
Angiopoietin 1 receptor (TEK) TT9VGXW TIE2_HUMAN Inhibitor [1]
Ephrin type-A receptor 2 (EPHA2) TTRJB2G EPHA2_HUMAN Inhibitor [1]
Ephrin type-A receptor 3 (EPHA3) TTHS2LR EPHA3_HUMAN Inhibitor [1]
Ephrin type-A receptor 7 (EPHA7) TTAHTVG EPHA7_HUMAN Inhibitor [1]
Platelet-derived growth factor receptor alpha (PDGFRA) TT8FYO9 PGFRA_HUMAN Inhibitor [1]
Proto-oncogene c-Ret (RET) TT4DXQT RET_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Ret (RET) DTT RET 9.18E-01 -0.36 -0.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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16 ClinicalTrials.gov (NCT02575261) CAR-T Cell Immunotherapy for EphA2 Positive Malignant Glioma Patients
17 MMAE Delivery Using the Bicycle Toxin Conjugate BT5528. Mol Cancer Ther. 2020 Jul;19(7):1385-1394.
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34 Rapid discovery of a novel series of Abl kinase inhibitors by application of an integrated microfluidic synthesis and screening platform. J Med Chem. 2013 Apr 11;56(7):3033-47.
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39 Cmpany report (Arraybiopharma)
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