General Information of the Compound
Compound ID
CP0497910
Compound Name
6-chloro-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
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Structure
Formula
C15H20ClN5
Molecular Weight
305.813
Canonical SMILES
CNc1nc(nc2ccc(Cl)cc12)N1CCCN(C)CC1
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InChI
InChI=1S/C15H20ClN5/c1-17-14-12-10-11(16)4-5-13(12)18-15(19-14)21-7-3-6-20(2)8-9-21/h4-5,10H,3,6-9H2,1-2H3,(H,17,18,19)
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InChIKey
XFBXGLNGAUZHSF-UHFFFAOYSA-N
Physicochemical Property
logP
2.4668
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
44.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 25179300
SID: 57285522
ChEMBL ID
CHEMBL511699
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: PT02227, 5-hydroxytryptamine receptor 3A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 18.2 nM
   TI
   LI
   LO
   TS
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 > 1000 nM
   TI
   LI
   LO
   TS