General Information of the Compound
Compound ID
CP0423901
Compound Name
2-methyl-6-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]chromen-4-one
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Structure
Formula
C22H26N4O2S
Molecular Weight
410.543
Canonical SMILES
Cc1cc(=O)c2cc(ccc2o1)-c1nnc(s1)N1CCC(CC1)N1CCCCC1
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InChI
InChI=1S/C22H26N4O2S/c1-15-13-19(27)18-14-16(5-6-20(18)28-15)21-23-24-22(29-21)26-11-7-17(8-12-26)25-9-3-2-4-10-25/h5-6,13-14,17H,2-4,7-12H2,1H3
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InChIKey
DJQRIZUNZFTQHC-UHFFFAOYSA-N
Physicochemical Property
logP
4.07462
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
62.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 58430485
ChEMBL ID
CHEMBL2031617
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 82.8 nM
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