General Information of the Compound
Compound ID
CP0419118
Compound Name
N-[(1S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
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Structure
Formula
C23H32N4O2
Molecular Weight
396.535
Canonical SMILES
CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(CC1)c1nc(C)no1
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InChI
InChI=1S/C23H32N4O2/c1-16(27-13-11-20(12-14-27)23-24-17(2)26-29-23)15-21(18-7-4-3-5-8-18)25-22(28)19-9-6-10-19/h3-5,7-8,16,19-21H,6,9-15H2,1-2H3,(H,25,28)/t16?,21-/m0/s1
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InChIKey
OFVRZICHCGTOPE-MRNPHLECSA-N
Physicochemical Property
logP
3.99362
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
71.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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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PubChem ID
CID: 44590945
ChEMBL ID
CHEMBL459599
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
CL001027 HeLa-P4 Homo sapiens (Human)  1
1
IC50 = 21.4 nM
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