General Information of the Compound
Compound ID
CP0214562
Compound Name
5-[(3-Bromophenyl)amino]-3-[(N,N-dimethylamino)-methyl]pyrrolo[3,2-g]quinazoline
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Structure
Formula
C19H18BrN5
Molecular Weight
396.292
Canonical SMILES
CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
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InChI
InChI=1S/C19H18BrN5/c1-25(2)10-12-9-21-17-8-18-16(7-15(12)17)19(23-11-22-18)24-14-5-3-4-13(20)6-14/h3-9,11,21H,10H2,1-2H3,(H,22,23,24)
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InChIKey
IGDHQJMAOBJFFR-UHFFFAOYSA-N
Physicochemical Property
logP
4.6788
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
56.84
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 5328293
SID: 15550747
ChEMBL ID
CHEMBL287007
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 = 9.7 nM
   TI
   LI
   LO
   TS
CL000254 DiFi Homo sapiens (Human)  1
1
IC50 = 9.772 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.57 nM