General Information of the Compound
Compound ID
CP0432566
Compound Name
(3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
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Structure
Formula
C26H29N5O3
Molecular Weight
459.55
Canonical SMILES
Cc1ccc(CNC(=O)[C@H]2CCCN(C2)c2ccnc(Nc3ccc4OCCOc4c3)n2)cc1
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InChI
InChI=1S/C26H29N5O3/c1-18-4-6-19(7-5-18)16-28-25(32)20-3-2-12-31(17-20)24-10-11-27-26(30-24)29-21-8-9-22-23(15-21)34-14-13-33-22/h4-11,15,20H,2-3,12-14,16-17H2,1H3,(H,28,32)(H,27,29,30)/t20-/m0/s1
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InChIKey
UIISEQIERCJOIL-FQEVSTJZSA-N
Physicochemical Property
logP
3.83262
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
88.61
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 57326704
ChEMBL ID
CHEMBL2023545
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: PT01203, ALK tyrosine kinase receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1480 nM
   TI
   LI
   LO
   TS
Protein ID: PT01104, Insulin-like growth factor 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 > 25000 nM
   TI
   LI
   LO
   TS