General Information of the Compound
Compound ID
CP0419312
Compound Name
(1S)-17-methoxy-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10,16(21),17,19-hexaen-18-ol
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Structure
Formula
C20H21NO4
Molecular Weight
339.391
Canonical SMILES
COc1c(O)ccc2C[C@@H]3N(CCc4cc5OCCOc5cc34)Cc12
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InChI
InChI=1S/C20H21NO4/c1-23-20-15-11-21-5-4-13-9-18-19(25-7-6-24-18)10-14(13)16(21)8-12(15)2-3-17(20)22/h2-3,9-10,16,22H,4-8,11H2,1H3/t16-/m0/s1
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InChIKey
XTOFAUDOQPKYRI-INIZCTEOSA-N
Physicochemical Property
logP
2.8275
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
51.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 71109805
SID: 163442826
ChEMBL ID
CHEMBL2334881
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 208 nM
   TI
   LI
   LO
   TS
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 363 nM
   TI
   LI
   LO
   TS
Protein ID: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 14.65 nM
   TI
   LI
   LO
   TS
2
Ki = 7.51 nM
   TI
   LI
   LO
   TS