General Information of the Compound
Compound ID
CP0168326
Compound Name
1-N'-[3-fluoro-4-[5-methyl-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
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Structure
Formula
C31H32F2N6O5
Molecular Weight
606.63
Canonical SMILES
Cc1c(OCCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)c12
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InChI
InChI=1S/C31H32F2N6O5/c1-20-26(43-14-2-11-38-12-15-42-16-13-38)18-39-27(20)28(34-19-35-39)44-25-8-7-23(17-24(25)33)37-30(41)31(9-10-31)29(40)36-22-5-3-21(32)4-6-22/h3-8,17-19H,2,9-16H2,1H3,(H,36,40)(H,37,41)
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InChIKey
OEZOMMSDHODKOJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.56672
Rotatable Bonds
11
Heavy Atom Count
44
Polar Areas
119.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
44

"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: 145985395
ChEMBL ID
CHEMBL4276790
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 = 15.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.8 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000246 NCI-H292
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 >= 50 nM
   TI
   LI
   LO
   TS
CL000504 EBC-1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 4.3 nM
   TI
   LI
   LO
   TS