General Information of the Compound
Compound ID
CP0511246
Compound Name
4-[(3-Bromophenyl)amino]-7-methoxypyrido[4,3-d]pyrimidine
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Structure
Formula
C14H11BrN4O
Molecular Weight
331.173
Canonical SMILES
COc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
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InChI
InChI=1S/C14H11BrN4O/c1-20-13-6-12-11(7-16-13)14(18-8-17-12)19-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,17,18,19)
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InChIKey
VBKYHRRXRGHYHL-UHFFFAOYSA-N
Physicochemical Property
logP
3.5395
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
59.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 5328254
SID: 15621684
ChEMBL ID
CHEMBL53375
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 = 39 nM
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