General Information of the Compound
Compound ID
CP0462107
Compound Name
CHEMBL4246290
    Show/Hide
Formula
C27H43N7OS
Molecular Weight
513.756
Canonical SMILES
CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)N1CCN(C)CC1)c1ccc(C)s1
    Show/Hide
InChI
InChI=1S/C27H43N7OS/c1-18(2)26-30-29-20(4)34(26)23-16-21-7-8-22(17-23)33(21)11-10-24(25-9-6-19(3)36-25)28-27(35)32-14-12-31(5)13-15-32/h6,9,18,21-24H,7-8,10-17H2,1-5H3,(H,28,35)/t21-,22+,23-,24-/m0/s1
    Show/Hide
InChIKey
MIBRUKZARMQRIE-KIHHCIJBSA-N
Physicochemical Property
logP
4.33614
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
69.53
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
ChEMBL ID
CHEMBL4246290
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 = 296.4 nM
   TI
   LI
   LO
   TS