General Information of the Compound
Compound ID
CP0393215
Compound Name
6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
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Structure
Formula
C20H20ClF2N5
Molecular Weight
403.864
Canonical SMILES
CN1CCN(CC1)c1nc(NCc2ccc(F)c(F)c2)c2cc(Cl)ccc2n1
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InChI
InChI=1S/C20H20ClF2N5/c1-27-6-8-28(9-7-27)20-25-18-5-3-14(21)11-15(18)19(26-20)24-12-13-2-4-16(22)17(23)10-13/h2-5,10-11H,6-9,12H2,1H3,(H,24,25,26)
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InChIKey
SMKOZZWIBRGRQG-UHFFFAOYSA-N
Physicochemical Property
logP
3.9253
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
44.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 25179122
SID: 57285334
ChEMBL ID
CHEMBL523941
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: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 186.21 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 186.21 nM
   TI
   LI
   LO
   TS