General Information of the Compound
Compound ID
CP0460981
Compound Name
N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
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Structure
Formula
C18H21N5O
Molecular Weight
323.4
Canonical SMILES
CN1CCN(CC1)c1nc(NCc2ccco2)c2ccccc2n1
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InChI
InChI=1S/C18H21N5O/c1-22-8-10-23(11-9-22)18-20-16-7-3-2-6-15(16)17(21-18)19-13-14-5-4-12-24-14/h2-7,12H,8-11,13H2,1H3,(H,19,20,21)
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InChIKey
AKLTUAUOGNRRLK-UHFFFAOYSA-N
Physicochemical Property
logP
2.5867
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
57.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 805994
SID: 57285336
ChEMBL ID
CHEMBL455133
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 = 602.56 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 602.56 nM
   TI
   LI
   LO
   TS