General Information of the Compound
Compound ID
CP0079520
Compound Name
1-N'-[4-[6-[3-(dimethylamino)propylcarbamoyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
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Structure
Formula
C30H31F2N7O4
Molecular Weight
591.619
Canonical SMILES
CN(C)CCCNC(=O)c1cn2ncnc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)c2c1C
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InChI
InChI=1S/C30H31F2N7O4/c1-18-22(26(40)33-13-4-14-38(2)3)16-39-25(18)27(34-17-35-39)43-24-10-9-21(15-23(24)32)37-29(42)30(11-12-30)28(41)36-20-7-5-19(31)6-8-20/h5-10,15-17H,4,11-14H2,1-3H3,(H,33,40)(H,36,41)(H,37,42)
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InChIKey
LKHBLJXMYCTBJQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.14712
Rotatable Bonds
11
Heavy Atom Count
43
Polar Areas
129.96
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
43

"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: 145987208
ChEMBL ID
CHEMBL4292884
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: PT01201, Hepatocyte growth factor receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 11.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9.2 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 >= 50 nM
   TI
   LI
   LO
   TS
CL000749 HUVEC-C
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 70.8 nM
   TI
   LI
   LO
   TS