General Information of the Compound
Compound ID
CP0419446
Compound Name
US9216972, 61
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Synonyms
BDBM197666
CHEMBL3908750
SCHEMBL1806497
US9216972, 61
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Structure
Formula
C25H18F3N3O5
Molecular Weight
497.429
Canonical SMILES
OC(=O)C1CN(Cc2ccc3-c4noc(c4COc3c2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
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InChI
InChI=1S/C25H18F3N3O5/c26-25(27,28)19-20(14-4-2-1-3-5-14)29-36-23(19)22-17-12-34-18-8-13(6-7-16(18)21(17)30-35-22)9-31-10-15(11-31)24(32)33/h1-8,15H,9-12H2,(H,32,33)
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InChIKey
QUYMGOJIHUGBPQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.0912
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
101.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 67168136
ChEMBL ID
CHEMBL3908750
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: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1.6 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( US9216972, 61 )
Drug Name US9216972, 61
Target(s)
Sphingosine-1-phosphate receptor 3 (S1PR3)
Inhibitor