General Information of the Compound
Compound ID
CP0448370
Compound Name
2-(8-chloro-2,3-dihydro[1,4]thiazino[2,3,4-hi]indol-6-yl)-1-ethanamine
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Structure
Formula
C12H13ClN2S
Molecular Weight
252.77
Canonical SMILES
NCCc1cn2CCSc3cc(Cl)cc1c23
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InChI
InChI=1S/C12H13ClN2S/c13-9-5-10-8(1-2-14)7-15-3-4-16-11(6-9)12(10)15/h5-7H,1-4,14H2
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InChIKey
YGRCBGOVANCRBN-UHFFFAOYSA-N
Physicochemical Property
logP
2.9016
Rotatable Bonds
2
Heavy Atom Count
16
Polar Areas
30.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
16

"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: 10332474
SID: 15342895
ChEMBL ID
CHEMBL172159
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 631 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 47 nM
   TI
   LI
   LO
   TS