General Information of the Compound
Compound ID
CP0575984
Compound Name
CHEMBL5197247
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Formula
C28H38N6O3S2
Molecular Weight
570.785
Canonical SMILES
CNS(=O)(=O)c1cccc(c1)C(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](C2)n1c(C)nnc1C(C)C)c1cccs1
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InChI
InChI=1S/C28H38N6O3S2/c1-18(2)27-32-31-19(3)34(27)23-16-21-10-11-22(17-23)33(21)13-12-25(26-9-6-14-38-26)30-28(35)20-7-5-8-24(15-20)39(36,37)29-4/h5-9,14-15,18,21-23,25,29H,10-13,16-17H2,1-4H3,(H,30,35)/t21-,22+,23-,25-/m0/s1
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InChIKey
HXHSUXXDLHROMO-AANQFLQQSA-N
Physicochemical Property
logP
4.40882
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
109.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
39

"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
CHEMBL5197247
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 = 31.89 nM
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