General Information of the Compound
Compound ID
CP0392142
Compound Name
7-cyclopropylmethyl-6,7,8,9,14,15-hexahydro-5H-benz[d]indolo[2,3-g]azecine
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Structure
Formula
C23H26N2
Molecular Weight
330.475
Canonical SMILES
C(C1CC1)N1CCc2c(Cc3ccccc3CC1)[nH]c1ccccc21
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InChI
InChI=1S/C23H26N2/c1-2-6-19-15-23-21(20-7-3-4-8-22(20)24-23)12-14-25(16-17-9-10-17)13-11-18(19)5-1/h1-8,17,24H,9-16H2
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InChIKey
JJMBGYMAWGZMGZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.5693
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
19.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
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: 11631304
SID: 16734460
ChEMBL ID
CHEMBL201432
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)  1
1
Ki = 767 nM
   TI
   LI
   LO
   TS
Protein ID: PT01169, D(1B) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 893 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 5000 nM
   TI
   LI
   LO
   TS
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 > 5000 nM
   TI
   LI
   LO
   TS