General Information of the Compound
Compound ID
CP0389903
Compound Name
(3S)-1-[2-(benzylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
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Structure
Formula
C25H29N5O
Molecular Weight
415.541
Canonical SMILES
Cc1ccc(CNC(=O)[C@H]2CCCN(C2)c2ccnc(NCc3ccccc3)n2)cc1
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InChI
InChI=1S/C25H29N5O/c1-19-9-11-21(12-10-19)16-27-24(31)22-8-5-15-30(18-22)23-13-14-26-25(29-23)28-17-20-6-3-2-4-7-20/h2-4,6-7,9-14,22H,5,8,15-18H2,1H3,(H,27,31)(H,26,28,29)/t22-/m0/s1
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InChIKey
MBJYQMLEOHTTNU-QFIPXVFZSA-N
Physicochemical Property
logP
3.92992
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
70.15
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 57326505
ChEMBL ID
CHEMBL2023537
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 > 25000 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