General Information of the Compound
Compound ID
CP0086291
Compound Name
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridine-2-carboxamide
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Structure
Formula
C30H40N6O4
Molecular Weight
548.688
Canonical SMILES
CN1C(C)(C)CC(CC1(C)C)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
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InChI
InChI=1S/C30H40N6O4/c1-28(2,3)24-15-25(35-40-24)34-27(38)33-20-11-9-19(10-12-20)32-26(37)23-14-13-21(18-31-23)39-22-16-29(4,5)36(8)30(6,7)17-22/h9-15,18,22H,16-17H2,1-8H3,(H,32,37)(H2,33,34,35,38)
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InChIKey
INOASWZOZPQAQM-UHFFFAOYSA-N
Physicochemical Property
logP
6.2936
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
121.62
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 54762055
SID: 163513161
ChEMBL ID
CHEMBL2206277
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: PT01008, Macrophage colony-stimulating factor 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 15 nM
   TI
   LI
   LO
   TS
2
Kd = 1 nM
   TI
   LI
   LO
   TS
Protein ID: PT02032, Macrophage colony-stimulating factor 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000124 NFS-60 Mus musculus (Mouse)  1
1
IC50 = 50.4 nM
   TI
   LI
   LO
   TS
Protein ID: PT00888, Mast/stem cell growth factor receptor Kit
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000532 NCI-H526 Homo sapiens (Human)  1
1
IC50 = 8 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Kd = 1.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01092, Platelet-derived growth factor receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000197 MG-63 Homo sapiens (Human)  1
1
IC50 = 9.2 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Kd = 2.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT00844, Platelet-derived growth factor receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Kd = 2.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000091 MV4-11 Homo sapiens (Human)  1
1
IC50 = 2 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Kd = 0.5 nM
   TI
   LI
   LO
   TS