General Information of the Compound
Compound ID
CP0484972
Compound Name
2-(9-(4-chlorophenylthio)-1-isopropyl-7,8-dihydro-6H-pyrido[3,4-b]pyrrolizin-8-yl)acetic acid
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Structure
Formula
C21H21ClN2O2S
Molecular Weight
400.931
Canonical SMILES
CC(C)c1nccc2n3CCC(CC(O)=O)c3c(Sc3ccc(Cl)cc3)c12
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InChI
InChI=1S/C21H21ClN2O2S/c1-12(2)19-18-16(7-9-23-19)24-10-8-13(11-17(25)26)20(24)21(18)27-15-5-3-14(22)4-6-15/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,25,26)
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InChIKey
UZUFRBHACHDPRP-UHFFFAOYSA-N
Physicochemical Property
logP
5.9263
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
55.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 11741746
SID: 16848287
ChEMBL ID
CHEMBL483346
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 = 0.71 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 = 2813 nM
   TI
   LI
   LO
   TS