General Information of the Compound
Compound ID
CP0151301
Compound Name
2-(1,3-benzothiazol-2-yl)-5-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol
    Show/Hide
Structure
Formula
C30H32N6O3S
Molecular Weight
556.692
Canonical SMILES
COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)ncnc2cc1OCCCN1CCN(C)CC1
    Show/Hide
InChI
InChI=1S/C30H32N6O3S/c1-35-11-13-36(14-12-35)10-5-15-39-27-18-24-22(17-26(27)38-2)29(32-19-31-24)33-20-8-9-21(25(37)16-20)30-34-23-6-3-4-7-28(23)40-30/h3-4,6-9,16-19,37H,5,10-15H2,1-2H3,(H,31,32,33)
    Show/Hide
InChIKey
NQHMMDRPRXVCLT-UHFFFAOYSA-N
Physicochemical Property
logP
5.3806
Rotatable Bonds
9
Heavy Atom Count
40
Polar Areas
95.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 135428921
SID: 17499907
ChEMBL ID
CHEMBL606466
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: PT00883, Angiopoietin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 120 nM
Protein ID: PT01223, Aurora kinase B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
EC50 = 5000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 59 nM
Protein ID: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
EC50 = 33000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 110 nM
Protein ID: PT00925, Vascular endothelial growth factor receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 520 nM