General Information of the Compound
Compound ID
CP0445679
Compound Name
CHEMBL4240742
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Formula
C26H38F2N6OS
Molecular Weight
520.694
Canonical SMILES
CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cscn1
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InChI
InChI=1S/C26H38F2N6OS/c1-16(2)24-32-31-17(3)34(24)21-12-19-4-5-20(13-21)33(19)11-8-22(23-14-36-15-29-23)30-25(35)18-6-9-26(27,28)10-7-18/h14-16,18-22H,4-13H2,1-3H3,(H,30,35)/t19-,20+,21-,22-/m0/s1
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InChIKey
RKTSRDCWOLYNCZ-LRSLUSHPSA-N
Physicochemical Property
logP
5.40742
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
75.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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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ChEMBL ID
CHEMBL4240742
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: PT00903, C-C chemokine receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 27.1 nM
   TI
   LI
   LO
   TS
2
IC50 = 67.39 nM
   TI
   LI
   LO
   TS