General Information of the Compound
Compound ID
CP0407526
Compound Name
(17R)-3-oxa-12,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),8-trien-11-one
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Structure
Formula
C15H18N2O2
Molecular Weight
258.321
Canonical SMILES
O=C1N2CCNC[C@H]2Cc2c3OCCCc3ccc12
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InChI
InChI=1S/C15H18N2O2/c18-15-12-4-3-10-2-1-7-19-14(10)13(12)8-11-9-16-5-6-17(11)15/h3-4,11,16H,1-2,5-9H2/t11-/m1/s1
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InChIKey
GXGBTFXHCGUKEQ-LLVKDONJSA-N
Physicochemical Property
logP
0.9817
Rotatable Bonds
0
Heavy Atom Count
19
Polar Areas
41.57
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: 71681897
ChEMBL ID
CHEMBL2397914
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
CL000065 HEK293-EBNA Homo sapiens (Human)  2
1
EC50 = 1379 nM
   TI
   LI
   LO
   TS
2
Ki = 337 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  2
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki = 21 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  2
1
EC50 = 16 nM
   TI
   LI
   LO
   TS
2
Ki = 26 nM
   TI
   LI
   LO
   TS