General Information of the Compound
Compound ID
CP0074631
Compound Name
6-methyl-4,5,6,7,8,13-hexahydrothieno[2,3-f][3]benzazecine
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Structure
Formula
C16H19NS
Molecular Weight
257.402
Canonical SMILES
CN1CCc2sccc2Cc2ccccc2CC1
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InChI
InChI=1S/C16H19NS/c1-17-9-6-13-4-2-3-5-14(13)12-15-8-11-18-16(15)7-10-17/h2-5,8,11H,6-7,9-10,12H2,1H3
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InChIKey
FHSMMEAYPKEOAQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3693
Rotatable Bonds
0
Heavy Atom Count
18
Polar Areas
3.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 11637457
SID: 16740651
ChEMBL ID
CHEMBL201093
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: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 10.7 nM
   TI
   LI
   LO
   TS
2
Ki = 207 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 4 nM
Protein ID: PT01169, D(1B) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 33.7 nM
   TI
   LI
   LO
   TS
2
Ki = 79.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 15 nM
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 92 nM
   TI
   LI
   LO
   TS
2
Ki = 198 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 190 nM
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 299 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 99 nM