General Information of the Compound
Compound ID
CP0495108
Compound Name
4-[6-Methoxy-7-(3-piperidin-1-yl-propoxy)-quinazolin-4-yl]-piperazine-1-carbothioic acid (6-methyl-pyridin-3-ylmethyl)-amide
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Structure
Formula
C29H39N7O2S
Molecular Weight
549.745
Canonical SMILES
COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=S)NCc1ccc(C)nc1
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InChI
InChI=1S/C29H39N7O2S/c1-22-7-8-23(19-30-22)20-31-29(39)36-14-12-35(13-15-36)28-24-17-26(37-2)27(18-25(24)32-21-33-28)38-16-6-11-34-9-4-3-5-10-34/h7-8,17-19,21H,3-6,9-16,20H2,1-2H3,(H,31,39)
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InChIKey
BGFKWWVJYJAFCM-UHFFFAOYSA-N
Physicochemical Property
logP
3.79332
Rotatable Bonds
9
Heavy Atom Count
39
Polar Areas
78.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
39

"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: 10120038
SID: 15108678
ChEMBL ID
CHEMBL184235
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: PT00844, Platelet-derived growth factor receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000197 MG-63 Homo sapiens (Human)  2
1
IC50 = 90 nM
   TI
   LI
   LO
   TS
2
IC50 = 140 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 140 nM
   TI
   LI
   LO
   TS