General Information of the Compound
Compound ID
CP0394842
Compound Name
8-Bromo-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
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Structure
Formula
C11H14BrNO
Molecular Weight
256.143
Canonical SMILES
CC1CNCCc2cc(O)c(Br)cc12
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InChI
InChI=1S/C11H14BrNO/c1-7-6-13-3-2-8-4-11(14)10(12)5-9(7)8/h4-5,7,13-14H,2-3,6H2,1H3
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InChIKey
UWFSZQMKPCCKFT-UHFFFAOYSA-N
Physicochemical Property
logP
2.4039
Rotatable Bonds
0
Heavy Atom Count
14
Polar Areas
32.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
14

"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: 11777150
SID: 16886735
ChEMBL ID
CHEMBL178313
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
EC50 = 63 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 190 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
EC50 = 3 nM
   TI
   LI
   LO
   TS