General Information of the Compound
Compound ID
CP0489686
Compound Name
Conessine analogue, 12j
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Structure
Formula
C25H43N3O2S
Molecular Weight
449.705
Canonical SMILES
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)S(=O)(=O)N(C)C
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InChI
InChI=1S/C25H43N3O2S/c1-17-21-9-10-23-20-8-7-18-15-19(28(6)31(29,30)26(3)4)11-13-24(18,2)22(20)12-14-25(21,23)16-27(17)5/h7,17,19-23H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1
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InChIKey
FCYPHPNRZQRBEL-DPBQVHGISA-N
Physicochemical Property
logP
3.9862
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
43.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 25053486
SID: 56389706
ChEMBL ID
CHEMBL455401
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
CL000049 C6 Rattus norvegicus (Rat)  1
1
Ki = 30.9 nM
   TI
   LI
   LO
   TS