General Information of the Compound
Compound ID
CP0293014
Compound Name
3-[5-Chloro-4-(2-fluoro-6-methylcarbamoyl-phenylamino)-pyrimidin-2-ylamino]-7,8-dihydro-6H-5-oxa-9-aza-benzocycloheptene-9-carboxylic acid isopropyl ester
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Structure
Formula
C25H26ClFN6O4
Molecular Weight
528.972
Canonical SMILES
CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3N(CCCOc3c2)C(=O)OC(C)C)ncc1Cl
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InChI
InChI=1S/C25H26ClFN6O4/c1-14(2)37-25(35)33-10-5-11-36-20-12-15(8-9-19(20)33)30-24-29-13-17(26)22(32-24)31-21-16(23(34)28-3)6-4-7-18(21)27/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,28,34)(H2,29,30,31,32)
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InChIKey
LVFUTSYJVODLJN-UHFFFAOYSA-N
Physicochemical Property
logP
5.2498
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
117.71
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
37

"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: 53321676
ChEMBL ID
CHEMBL1642138
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000282 GTL-16 Homo sapiens (Human)  1
1
IC50 = 53 nM
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