General Information of the Compound
Compound ID
CP0080064
Compound Name
(1R,5aR)-1-methoxy-1,6-dimethyl-1,5,5a,6,7,8-hexahydro-6-aza-benzo[mno]aceanthrylene
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Structure
Formula
C20H21NO
Molecular Weight
291.394
Canonical SMILES
CO[C@]1(C)c2cccc3C[C@H]4N(C)CCc5ccc1c(-c23)c45
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InChI
InChI=1S/C20H21NO/c1-20(22-3)14-6-4-5-13-11-16-18-12(9-10-21(16)2)7-8-15(20)19(18)17(13)14/h4-8,16H,9-11H2,1-3H3/t16-,20-/m1/s1
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InChIKey
JVZCJQBRRXZMQR-OXQOHEQNSA-N
Physicochemical Property
logP
3.662
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
12.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 10062885
SID: 15047580
ChEMBL ID
CHEMBL281924
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 = 17.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 17.3 nM
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.1 nM