General Information of the Compound
Compound ID
CP0579268
Compound Name
CHEMBL5204027
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Formula
C28H44N6O3S2
Molecular Weight
576.833
Canonical SMILES
CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1cc(C)cs1
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InChI
InChI=1S/C28H44N6O3S2/c1-18(2)27-31-30-20(4)34(27)24-15-22-6-7-23(16-24)33(22)13-10-25(26-14-19(3)17-38-26)29-28(35)21-8-11-32(12-9-21)39(5,36)37/h14,17-18,21-25H,6-13,15-16H2,1-5H3,(H,29,35)/t22-,23+,24-,25-/m0/s1
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InChIKey
IEPXWDCXYAYQPU-NDBXHCKUSA-N
Physicochemical Property
logP
4.16694
Rotatable Bonds
9
Heavy Atom Count
39
Polar Areas
100.43
Hydrogen Bond Donor Count
1
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
CHEMBL5204027
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 = 21.46 nM
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