General Information of the Compound
Compound ID
CP0636607
Compound Name
5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene dihydrochloride
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Structure
Formula
C13H15Cl2N3
Molecular Weight
284.19
Canonical SMILES
Cl.Cl.c1cnc2cc3c(cc2n1)C1CNCC3C1
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InChI
InChI=1S/C13H13N3.2ClH/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;;/h1-2,4-5,8-9,14H,3,6-7H2;2*1H
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InChIKey
NZVVYNGXLGJKCW-UHFFFAOYSA-N
Physicochemical Property
logP
2.6475
Rotatable Bonds
0
Heavy Atom Count
18
Polar Areas
37.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 45263226
ChEMBL ID
CHEMBL556954
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: PT02118, Neuronal acetylcholine receptor subunit alpha-7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000029 GH4C1 Rattus norvegicus (Rat)  1
1
Ki = 322 nM
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