General Information of the Compound
Compound ID
CP0554520
Compound Name
US10047103, 200
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Structure
Formula
C25H25FN4O5S2
Molecular Weight
544.63
Canonical SMILES
COc1cc(OCc2nc(sc2C)C2(O)CCOCC2)c2cc(oc2c1)-c1cn2nc(sc2n1)[C@H](C)F
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InChI
InChI=1S/C25H25FN4O5S2/c1-13(26)22-29-30-11-17(28-24(30)37-22)21-10-16-19(8-15(32-3)9-20(16)35-21)34-12-18-14(2)36-23(27-18)25(31)4-6-33-7-5-25/h8-11,13,31H,4-7,12H2,1-3H3/t13-/m0/s1
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InChIKey
IPOPLWYGFMPZEX-ZDUSSCGKSA-N
Physicochemical Property
logP
5.58502
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
104.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
11
Complexity
37

"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: 117974678
ChEMBL ID
CHEMBL3715953
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: PT04808, Proteinase-activated receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.51 nM
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