General Information of the Compound
Compound ID
CP0921493
Compound Name
8-chloro-11-(piperazin-1-yl)-dibenzo[b,f][1,4]oxazepin fumaric acid
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Structure
Formula
C21H20ClN3O5
Molecular Weight
429.86
Canonical SMILES
Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1O2.O=C(O)/C=C/C(=O)O
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InChI
InChI=1S/C17H16ClN3O.C4H4O4/c18-12-5-6-16-14(11-12)20-17(21-9-7-19-8-10-21)13-3-1-2-4-15(13)22-16;5-3(6)1-2-4(7)8/h1-6,11,19H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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InChIKey
UTZUBMNOWLAXBJ-WLHGVMLRSA-N
Physicochemical Property
logP
3.141
Rotatable Bonds
2
Heavy Atom Count
30
Polar Areas
111.46
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 56682943
ChEMBL ID
CHEMBL1794919
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
CL000074 SK-N-MC Homo sapiens (Human)  1
1
Ki = 323.59 nM
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