General Information of the Compound
Compound ID
CP0088175
Compound Name
5-{[(5Z)-4-[(3-chloro-4-fluorophenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide
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Structure
Formula
C25H25ClFN7O3
Molecular Weight
525.972
Canonical SMILES
Cc1cc([nH]c1\C=C1/C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c12)C(=O)NCCN1CCOCC1
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InChI
InChI=1S/C25H25ClFN7O3/c1-14-10-20(25(36)28-4-5-34-6-8-37-9-7-34)32-19(14)12-16-21-22(29-13-30-23(21)33-24(16)35)31-15-2-3-18(27)17(26)11-15/h2-3,10-13,32H,4-9H2,1H3,(H,28,36)(H2,29,30,31,33,35)/b16-12-
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InChIKey
OLURIASFBDWIAK-VBKFSLOCSA-N
Physicochemical Property
logP
3.20392
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
124.27
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
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: 5329236
ChEMBL ID
CHEMBL69629
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 40 nM
   TI
   LI
   LO
   TS
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 2050 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6.5 nM
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
IC50 = 100 nM
   TI
   LI
   LO
   TS
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 1240 nM
   TI
   LI
   LO
   TS