General Information of the Compound
Compound ID
CP0442541
Compound Name
12b-phenyl-1,2,3,4,6,7,12,12b-octahydroindolo-[2,3-a]quinolizine
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Structure
Formula
C21H22N2
Molecular Weight
302.421
Canonical SMILES
C1CCC2(N(C1)CCc1c2[nH]c2ccccc12)c1ccccc1
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InChI
InChI=1S/C21H22N2/c1-2-8-16(9-3-1)21-13-6-7-14-23(21)15-12-18-17-10-4-5-11-19(17)22-20(18)21/h1-5,8-11,22H,6-7,12-15H2
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InChIKey
WAEHSRNKOQVNHT-UHFFFAOYSA-N
Physicochemical Property
logP
4.4535
Rotatable Bonds
1
Heavy Atom Count
23
Polar Areas
19.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
23

"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: 20035572
ChEMBL ID
CHEMBL382642
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 > 10000 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 > 10000 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 > 10000 nM
   TI
   LI
   LO
   TS