General Information of the Compound
Compound ID
CP0486525
Compound Name
US10047103, 49
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Structure
Formula
C27H23N5O5S2
Molecular Weight
561.645
Canonical SMILES
CNC(=O)c1ccc(cc1)-c1nc(COc2cc(OC)cc3oc(cc23)-c2cn3nc(OC)sc3n2)c(C)s1
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InChI
InChI=1S/C27H23N5O5S2/c1-14-20(29-25(38-14)16-7-5-15(6-8-16)24(33)28-2)13-36-21-9-17(34-3)10-22-18(21)11-23(37-22)19-12-32-26(30-19)39-27(31-32)35-4/h5-12H,13H2,1-4H3,(H,28,33)
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InChIKey
CXMAQMKRKKXXJI-UHFFFAOYSA-N
Physicochemical Property
logP
5.59172
Rotatable Bonds
8
Heavy Atom Count
39
Polar Areas
113.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
11
Complexity
39

"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: 72189639
ChEMBL ID
CHEMBL3715215
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 = 0.82 nM
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