General Information of the Compound
Compound ID
CP0410062
Compound Name
2-((8R)-8-(1-(4-fluorophenyl)-N,2,2-trimethylcyclopropanecarboxamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
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Structure
Formula
C26H28FN3O3
Molecular Weight
449.526
Canonical SMILES
CN([C@@H]1CCc2c(CC(O)=O)c3cccnc3n2C1)C(=O)C1(CC1(C)C)c1ccc(F)cc1
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InChI
InChI=1S/C26H28FN3O3/c1-25(2)15-26(25,16-6-8-17(27)9-7-16)24(33)29(3)18-10-11-21-20(13-22(31)32)19-5-4-12-28-23(19)30(21)14-18/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,31,32)/t18-,26?/m1/s1
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InChIKey
UILSBGCHDOPRQV-QOBPCVTDSA-N
Physicochemical Property
logP
3.9436
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
75.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 45109989
SID: 92298887
ChEMBL ID
CHEMBL1641815
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 > 4000 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 = 4.4 nM
   TI
   LI
   LO
   TS
2
Ki = 5.1 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 > 7200 nM
   TI
   LI
   LO
   TS