General Information of the Compound
Compound ID
CP0451824
Compound Name
(5aR)-10,11-dichloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
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Structure
Formula
C14H18Cl2N2O
Molecular Weight
301.217
Canonical SMILES
COc1cc2CC[C@@H]3CNCCCN3c2c(Cl)c1Cl
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InChI
InChI=1S/C14H18Cl2N2O/c1-19-11-7-9-3-4-10-8-17-5-2-6-18(10)14(9)13(16)12(11)15/h7,10,17H,2-6,8H2,1H3/t10-/m1/s1
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InChIKey
JXZIRKVMBRRCCK-SNVBAGLBSA-N
Physicochemical Property
logP
3.1165
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
24.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 134146228
ChEMBL ID
CHEMBL3943620
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: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 10 nM
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