Details of the Drug

General Information of Drug (ID: DM6KOBZ)

Drug Name
TAK-285
Synonyms
TAK-285; 871026-44-7; TAK 285; TAK285; UNII-70CCB438L6; N-(2-(4-(3-CHLORO-4-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYLAMINO)-5H-PYRROLO[3,2-D]PYRIMIDIN-5-YL)ETHYL)-3-HYDROXY-3-METHYLBUTANAMIDE; CHEMBL1614725; 70CCB438L6; N-{2-[4-({3-Chloro-4-[3-(Trifluoromethyl)phenoxy]phenyl}amino)-5h-Pyrrolo[3,2-D]pyrimidin-5-Yl]ethyl}-3-Hydroxy-3-Methylbutanamide; n-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5h-pyrrolo(3,2-d)pyrimidin-5-yl)ethyl)-3-hydroxy-3-methylbutanamide; C26H25ClF3N5O3
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 548
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C26H25ClF3N5O3
IUPAC Name
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide
Canonical SMILES
CC(C)(CC(=O)NCCN1C=CC2=C1C(=NC=N2)NC3=CC(=C(C=C3)OC4=CC=CC(=C4)C(F)(F)F)Cl)O
InChI
InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)
InChIKey
ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11620908
CAS Number
871026-44-7
TTD ID
D02UFQ
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Erbb2 tyrosine kinase receptor (HER2) TT6EO5L ERBB2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Epidermal growth factor receptor (EGFR) OTAPLO1S EGFR_HUMAN Gene/Protein Processing [3]
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
Erbb2 tyrosine kinase receptor (HER2) DTT ERBB2 5.67E-03 -1.26 -2.05
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00535522) A Safety and Pharmacokinetic Study of TAK-285 in Patients With Advanced Cancer. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of Takeda (2009).
3 Design and synthesis of novel human epidermal growth factor receptor 2 (HER2)/epidermal growth factor receptor (EGFR) dual inhibitors bearing a pyrrolo[3,2-d]pyrimidine scaffold. J Med Chem. 2011 Dec 8;54(23):8030-50. doi: 10.1021/jm2008634. Epub 2011 Nov 4.