General Information of the Compound
Compound ID
CP0394194
Compound Name
(S)-N-(3-(4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl)-1-phenylpropyl)cyclobutanecarboxamide
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Structure
Formula
C22H30N4O2
Molecular Weight
382.508
Canonical SMILES
Cc1nc(no1)C1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
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InChI
InChI=1S/C22H30N4O2/c1-16-23-21(25-28-16)18-10-13-26(14-11-18)15-12-20(17-6-3-2-4-7-17)24-22(27)19-8-5-9-19/h2-4,6-7,18-20H,5,8-15H2,1H3,(H,24,27)/t20-/m0/s1
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InChIKey
VOLKYJGHYYEMMU-FQEVSTJZSA-N
Physicochemical Property
logP
3.60512
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
71.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 44415783
ChEMBL ID
CHEMBL213009
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 = 70 nM
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