General Information of the Compound
Compound ID
CP0481328
Compound Name
2-(9-(3,4-dichlorophenylthio)-1-phenyl-7,8-dihydro-6H-pyrido[3,4-b]pyrrolizin-8-yl)acetic acid
    Show/Hide
Structure
Formula
C24H18Cl2N2O2S
Molecular Weight
469.393
Canonical SMILES
OC(=O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(nccc21)-c1ccccc1
    Show/Hide
InChI
InChI=1S/C24H18Cl2N2O2S/c25-17-7-6-16(13-18(17)26)31-24-21-19(28-11-9-15(23(24)28)12-20(29)30)8-10-27-22(21)14-4-2-1-3-5-14/h1-8,10,13,15H,9,11-12H2,(H,29,30)
    Show/Hide
InChIKey
FBPAMNUCEXQEIR-UHFFFAOYSA-N
Physicochemical Property
logP
7.1233
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
55.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44591477
ChEMBL ID
CHEMBL514964
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: PT01054, Prostaglandin D2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01819, Thromboxane A2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 20000 nM
   TI
   LI
   LO
   TS