General Information of the Compound
Compound ID
CP0219552
Compound Name
1-N'-[3-fluoro-4-[6-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
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Structure
Formula
C32H34F2N6O6
Molecular Weight
636.656
Canonical SMILES
Cc1c(OCC(O)CN2CCC(O)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)c12
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InChI
InChI=1S/C32H34F2N6O6/c1-19-27(45-17-24(42)15-39-12-8-23(41)9-13-39)16-40-28(19)29(35-18-36-40)46-26-7-6-22(14-25(26)34)38-31(44)32(10-11-32)30(43)37-21-4-2-20(33)3-5-21/h2-7,14,16,18,23-24,41-42H,8-13,15,17H2,1H3,(H,37,43)(H,38,44)
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InChIKey
VIIXGCDJLIQYIW-UHFFFAOYSA-N
Physicochemical Property
logP
3.66202
Rotatable Bonds
11
Heavy Atom Count
46
Polar Areas
150.55
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
10
Complexity
46

"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: 145981127
ChEMBL ID
CHEMBL4277848
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 = 5.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.1 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
CL000749 HUVEC-C
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 47.9 nM
   TI
   LI
   LO
   TS