General Information of the Compound
Compound ID
CP0551847
Compound Name
CHEMBL3104914
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Formula
C15H14F2N4OS
Molecular Weight
336.367
Canonical SMILES
CC(C)c1nc2nc(CSc3cccc(F)c3F)cc(O)n2n1
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InChI
InChI=1S/C15H14F2N4OS/c1-8(2)14-19-15-18-9(6-12(22)21(15)20-14)7-23-11-5-3-4-10(16)13(11)17/h3-6,8,22H,7H2,1-2H3
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InChIKey
GCVSEUGOYPGLRZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.5238
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
63.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
23

"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
SID: 56256435
ChEMBL ID
CHEMBL3104914
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: PT01013, C-X-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 910 nM
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