General Information of the Compound
Compound ID
CP0410059
Compound Name
2-((R)-8-((S)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
    Show/Hide
Structure
Formula
C23H24FN3O3
Molecular Weight
409.461
Canonical SMILES
C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(O)=O)c3cccnc3n2C1)c1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C23H24FN3O3/c1-14(15-5-7-16(24)8-6-15)23(30)26(2)17-9-10-20-19(12-21(28)29)18-4-3-11-25-22(18)27(20)13-17/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,28,29)/t14-,17+/m0/s1
    Show/Hide
InChIKey
YCLHCCNXVIOFPI-WMLDXEAASA-N
Physicochemical Property
logP
3.3794
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
75.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 45109984
SID: 92298882
ChEMBL ID
CHEMBL1641812
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 > 12000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 73.8 nM
   TI
   LI
   LO
   TS
2
Ki = 21.1 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 > 22000 nM
   TI
   LI
   LO
   TS