General Information of the Compound
Compound ID
CP0558850
Compound Name
CHEMBL4558664
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Formula
C28H34N8
Molecular Weight
482.636
Canonical SMILES
N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)-c2ccccc2N)c2ncn(C3CCCC3)c2n1
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InChI
InChI=1S/C28H34N8/c29-19-11-15-21(16-12-19)33-28-34-26(25-27(35-28)36(17-31-25)22-5-1-2-6-22)32-20-13-9-18(10-14-20)23-7-3-4-8-24(23)30/h3-4,7-10,13-14,17,19,21-22H,1-2,5-6,11-12,15-16,29-30H2,(H2,32,33,34,35)/t19-,21-
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InChIKey
AQICJEOHUOAJBG-XUTJKUGGSA-N
Physicochemical Property
logP
5.616
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
119.7
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
36

"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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ChEMBL ID
CHEMBL4558664
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: PT01092, Platelet-derived growth factor receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
GI50 = 677 nM
   TI
   LI
   LO
   TS