General Information of the Compound
Compound ID
CP0471301
Compound Name
US9266876, 162
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Structure
Formula
C26H26N8OS
Molecular Weight
498.616
Canonical SMILES
C[C@@H]1CN(CCN1C(=O)Cn1cnc2cccnc12)c1scnc1-c1nc2ccc(cc2[nH]1)C1CC1
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InChI
InChI=1S/C26H26N8OS/c1-16-12-32(9-10-34(16)22(35)13-33-14-28-20-3-2-8-27-25(20)33)26-23(29-15-36-26)24-30-19-7-6-18(17-4-5-17)11-21(19)31-24/h2-3,6-8,11,14-17H,4-5,9-10,12-13H2,1H3,(H,30,31)/t16-/m1/s1
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InChIKey
URDUAYXCJLKTDO-MRXNPFEDSA-N
Physicochemical Property
logP
4.0458
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
95.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 89726592
ChEMBL ID
CHEMBL3895316
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: PT03433, C-X-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1 nM
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