General Information of the Compound
Compound ID
CP0919630
Compound Name
Methyl 2-(4-(3-(piperidin-1-yl)propoxy)phenyl)thiazolidine-4-carboxylate hydrogenoxalate
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Structure
Formula
C21H30N2O7S
Molecular Weight
454.545
Canonical SMILES
COC(=O)C1CSC(c2ccc(OCCCN3CCCCC3)cc2)N1.O=C(O)C(=O)O
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InChI
InChI=1S/C19H28N2O3S.C2H2O4/c1-23-19(22)17-14-25-18(20-17)15-6-8-16(9-7-15)24-13-5-12-21-10-3-2-4-11-21;3-1(4)2(5)6/h6-9,17-18,20H,2-5,10-14H2,1H3;(H,3,4)(H,5,6)
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InChIKey
SGWOIEXEPJTSMZ-UHFFFAOYSA-N
Physicochemical Property
logP
1.9736
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
125.4
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
31

"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: 49859944
ChEMBL ID
CHEMBL1202099
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 = 3.981 nM
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