General Information of the Compound
Compound ID
CP0501022
Compound Name
US10047103, 299
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Structure
Formula
C30H27N5O5S2
Molecular Weight
601.71
Canonical SMILES
CCN(C1CC1)C(=O)c1ccc(cc1)-c1nc(COc2cc(OC)cc3oc(cc23)-c2cn3nc(OC)sc3n2)cs1
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InChI
InChI=1S/C30H27N5O5S2/c1-4-34(20-9-10-20)28(36)18-7-5-17(6-8-18)27-31-19(16-41-27)15-39-24-11-21(37-2)12-25-22(24)13-26(40-25)23-14-35-29(32-23)42-30(33-35)38-3/h5-8,11-14,16,20H,4,9-10,15H2,1-3H3
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InChIKey
MPIKLNKCKHKKLU-UHFFFAOYSA-N
Physicochemical Property
logP
6.5482
Rotatable Bonds
10
Heavy Atom Count
42
Polar Areas
104.22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
11
Complexity
42

"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: 117981582
ChEMBL ID
CHEMBL3715784
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 = 0.55 nM
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