General Information of the Compound
Compound ID
CP0336668
Compound Name
3-(1H-imidazol-4-yl)propyl 2-cyclopropylethylcarbamate maleate
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Structure
Formula
C12H19N3O2
Molecular Weight
237.303
Canonical SMILES
O=C(NCCC1CC1)OCCCc1cnc[nH]1
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InChI
InChI=1S/C12H19N3O2/c16-12(14-6-5-10-3-4-10)17-7-1-2-11-8-13-9-15-11/h8-10H,1-7H2,(H,13,15)(H,14,16)
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InChIKey
ZMYWSFVTVVHGEG-UHFFFAOYSA-N
Physicochemical Property
logP
1.8686
Rotatable Bonds
7
Heavy Atom Count
17
Polar Areas
67.01
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 10760516
ChEMBL ID
CHEMBL1789829
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 169.82 nM
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 1548.82 nM
   TI
   LI
   LO
   TS