General Information of the Compound
Compound ID
CP0410193
Compound Name
1-(3-tert-butyl- 1-isobutyl- 1H-pyrazol- 5-yl)-3-(3-(6,7- dimethoxy- quinazolin- 4- yloxy)phenyl) urea
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Structure
Formula
C28H34N6O4
Molecular Weight
518.618
Canonical SMILES
COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(nn4CC(C)C)C(C)(C)C)c3)c2cc1OC
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InChI
InChI=1S/C28H34N6O4/c1-17(2)15-34-25(14-24(33-34)28(3,4)5)32-27(35)31-18-9-8-10-19(11-18)38-26-20-12-22(36-6)23(37-7)13-21(20)29-16-30-26/h8-14,16-17H,15H2,1-7H3,(H2,31,32,35)
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InChIKey
VCWAPASQOFBPCX-UHFFFAOYSA-N
Physicochemical Property
logP
6.2333
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
112.42
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
38

"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: 56954222
SID: 135666430
ChEMBL ID
CHEMBL2029995
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000045 A-375 Homo sapiens (Human)  1
1
IC50 = 681 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Kd = 101 nM
   TI
   LI
   LO
   TS