General Information of the Compound
Compound ID
CP0464365
Compound Name
(3S)-N-phenacyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
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Structure
Formula
C27H31N5O5
Molecular Weight
505.575
Canonical SMILES
COc1cc(Nc2nccc(n2)N2CCC[C@@H](C2)C(=O)NCC(=O)c2ccccc2)cc(OC)c1OC
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InChI
InChI=1S/C27H31N5O5/c1-35-22-14-20(15-23(36-2)25(22)37-3)30-27-28-12-11-24(31-27)32-13-7-10-19(17-32)26(34)29-16-21(33)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,19H,7,10,13,16-17H2,1-3H3,(H,29,34)(H,28,30,31)/t19-/m0/s1
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InChIKey
SFVKCBLQHTYAIX-IBGZPJMESA-N
Physicochemical Property
logP
3.4615
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
114.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
37

"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: 57326806
ChEMBL ID
CHEMBL2023551
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 = 2940 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 = 4100 nM
   TI
   LI
   LO
   TS