General Information of the Compound
Compound ID
CP0487188
Compound Name
CHEMBL4248472
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Formula
C25H35F2N5OS
Molecular Weight
491.652
Canonical SMILES
CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CC(F)(F)C1)c1cccs1
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InChI
InChI=1S/C25H35F2N5OS/c1-15(2)23-30-29-16(3)32(23)20-11-18-6-7-19(12-20)31(18)9-8-21(22-5-4-10-34-22)28-24(33)17-13-25(26,27)14-17/h4-5,10,15,17-21H,6-9,11-14H2,1-3H3,(H,28,33)/t18-,19+,20-,21-/m0/s1
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InChIKey
HSULPXJNLYSWOX-WOZUAGRISA-N
Physicochemical Property
logP
5.23222
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
63.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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
CHEMBL4248472
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)  1
1
IC50 = 2.6 nM
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