General Information of the Compound
Compound ID
CP0396573
Compound Name
6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
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Synonyms
1186231-83-3
6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
BCP20946
BDBM50401323
CHEMBL2205230
GTPL8200
KB-80790
LM2094
SB18887
SCHEMBL1061476
TAK 441
TAK-441
Z-3185
ZINC43207688
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Structure
Formula
C28H31F3N4O6
Molecular Weight
576.572
Canonical SMILES
CCc1cc2n(C)c(C(=O)NC3CCN(CC3)C(=O)CO)c(OCC(F)(F)F)c2c(=O)n1CC(=O)c1ccccc1
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InChI
InChI=1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)
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InChIKey
ZADWXQMNNVICKB-UHFFFAOYSA-N
CAS
1186231-83-3
Physicochemical Property
logP
2.4395
Rotatable Bonds
9
Heavy Atom Count
41
Polar Areas
122.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 44187367
SID: 85183029
ChEMBL ID
CHEMBL2205230
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: PT02715, Sonic hedgehog protein
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 4.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( TAK-441 )
Drug Name TAK-441
Company Millennium Pharmaceuticals
Indication
Solid tumour/cancer
Phase 1
Target(s)
Smoothened homolog (SMO)
 Target Info 
Modulator