General Information of the Compound
Compound ID
CP0438575
Compound Name
(6aR)-11-(3-fluoropropoxy)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;hydrochloride
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Structure
Formula
C21H25ClFNO2
Molecular Weight
377.887
Canonical SMILES
Cl.COc1cc2CCN(C)[C@@H]3Cc4cccc(OCCCF)c4-c(c1)c23
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InChI
InChI=1S/C21H24FNO2.ClH/c1-23-9-7-15-11-16(24-2)13-17-20(15)18(23)12-14-5-3-6-19(21(14)17)25-10-4-8-22;/h3,5-6,11,13,18H,4,7-10,12H2,1-2H3;1H/t18-;/m1./s1
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InChIKey
NPTRBLVHYZQTQL-GMUIIQOCSA-N
Physicochemical Property
logP
4.6075
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
21.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 155531084
ChEMBL ID
CHEMBL4465663
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 434 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 422 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 338 nM
   TI
   LI
   LO
   TS