General Information of the Compound
Compound ID
CP0485424
Compound Name
CHEMBL4248119
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Formula
C25H36N6O2S
Molecular Weight
484.67
Canonical SMILES
CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1cccs1
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InChI
InChI=1S/C25H36N6O2S/c1-15(2)24-29-28-16(3)31(24)19-13-17-6-7-18(14-19)30(17)11-10-20(22-5-4-12-34-22)27-25(33)21-8-9-23(32)26-21/h4-5,12,15,17-21H,6-11,13-14H2,1-3H3,(H,26,32)(H,27,33)/t17-,18+,19-,20-,21-/m0/s1
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InChIKey
PWIJXRPHCKDAAB-SSTJLMRISA-N
Physicochemical Property
logP
3.46552
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
92.15
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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
CHEMBL4248119
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 = 20.6 nM
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