General Information of the Compound
Compound ID
CP0397961
Compound Name
(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) N-butylcarbamate
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Structure
Formula
C24H30N2O2
Molecular Weight
378.516
Canonical SMILES
CCCCNC(=O)Oc1cccc2CC3N(CCC)CCc4cccc(c34)-c12
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InChI
InChI=1S/C24H30N2O2/c1-3-5-13-25-24(27)28-21-11-7-9-18-16-20-22-17(12-15-26(20)14-4-2)8-6-10-19(22)23(18)21/h6-11,20H,3-5,12-16H2,1-2H3,(H,25,27)
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InChIKey
TZXVEQHWLNPJHM-UHFFFAOYSA-N
Physicochemical Property
logP
5.1074
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
41.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 11646566
SID: 16749951
ChEMBL ID
CHEMBL1806865
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 385 nM
   TI
   LI
   LO
   TS