General Information of the Compound
Compound ID
CP0421470
Compound Name
7-(4-Chloro-phenyl)-8,9-dihydro-7H-7a,10-diaza-pentaleno[1,2-a]naphthalen-7-ol
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Structure
Formula
C20H15ClN2O
Molecular Weight
334.806
Canonical SMILES
OC1(N2CCN=C2c2c1ccc1ccccc21)c1ccc(Cl)cc1
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InChI
InChI=1S/C20H15ClN2O/c21-15-8-6-14(7-9-15)20(24)17-10-5-13-3-1-2-4-16(13)18(17)19-22-11-12-23(19)20/h1-10,24H,11-12H2
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InChIKey
GYTGCOARTYXPAX-UHFFFAOYSA-N
Physicochemical Property
logP
3.7624
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
35.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 10893018
SID: 15940392
ChEMBL ID
CHEMBL133646
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001018 HEK-hDAT Homo sapiens (Human)  1
1
Ki = 27.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001017 HEK-hNET Homo sapiens (Human)  1
1
Ki = 33.4 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001019 HEK-hSERT Homo sapiens (Human)  1
1
Ki = 224 nM
   TI
   LI
   LO
   TS