General Information of the Compound
Compound ID
CP0098558
Compound Name
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide
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Synonyms
70CCB438L6
871026-44-7
C26H25ClF3N5O3
CHEMBL1614725
N-(2-(4-(3-CHLORO-4-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYLAMINO)-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
TAK 285
TAK-285
TAK285
UNII-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
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Structure
Formula
C26H25ClF3N5O3
Molecular Weight
547.965
Canonical SMILES
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
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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)
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InChIKey
ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
CAS
871026-44-7
Physicochemical Property
logP
5.9166
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
101.3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
38

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11620908
SID: 16723798
ChEMBL ID
CHEMBL1614725
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 9.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM
Clinical Information about the Compound
Drug 1 ( TAK-285 )
Drug Name TAK-285
Indication
Solid tumour/cancer
Phase 1
Target(s)
Erbb2 tyrosine kinase receptor (HER2)
 Target Info 
Inhibitor