General Information of the Compound
Compound ID
CP0953489
Compound Name
6-chloro-N-methyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)quinazolin-4-amine
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Structure
Formula
C16H20ClN5
Molecular Weight
317.824
Canonical SMILES
CNc1nc(N2CCN3CCCC3C2)nc2ccc(Cl)cc12
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InChI
InChI=1S/C16H20ClN5/c1-18-15-13-9-11(17)4-5-14(13)19-16(20-15)22-8-7-21-6-2-3-12(21)10-22/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,18,19,20)
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InChIKey
LNDSWQGFZGVCHW-UHFFFAOYSA-N
Physicochemical Property
logP
2.6093
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
44.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 25179303
SID: 57285524
ChEMBL ID
CHEMBL512568
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 = 141.25 nM
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