General Information of the Compound
Compound ID
CP0481324
Compound Name
(+/-)-2-(5-(4-chlorophenylthio)-4-isopropyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid
    Show/Hide
Structure
Formula
C22H23ClN2O2S
Molecular Weight
414.958
Canonical SMILES
CC(C)c1ccnc2n3CCCC(CC(O)=O)c3c(Sc3ccc(Cl)cc3)c12
    Show/Hide
InChI
InChI=1S/C22H23ClN2O2S/c1-13(2)17-9-10-24-22-19(17)21(28-16-7-5-15(23)6-8-16)20-14(12-18(26)27)4-3-11-25(20)22/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,27)
    Show/Hide
InChIKey
RCUUGUXXIMFUAQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.3164
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
55.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 44591457
ChEMBL ID
CHEMBL509685
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 = 0.88 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 = 7 nM
   TI
   LI
   LO
   TS