General Information of the Compound
Compound ID
CP0523771
Compound Name
3,5-dichloro-N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]pyridine-4-carboxamide
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Structure
Formula
C30H33Cl2N5O2
Molecular Weight
566.533
Canonical SMILES
COc1ccc(cc1)N(Cc1cccc(c1)C#N)C1CCN(CC1)C(C)CCNC(=O)c1c(Cl)cncc1Cl
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InChI
InChI=1S/C30H33Cl2N5O2/c1-21(10-13-35-30(38)29-27(31)18-34-19-28(29)32)36-14-11-25(12-15-36)37(24-6-8-26(39-2)9-7-24)20-23-5-3-4-22(16-23)17-33/h3-9,16,18-19,21,25H,10-15,20H2,1-2H3,(H,35,38)
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InChIKey
GCAGZWHOGGISNK-UHFFFAOYSA-N
Physicochemical Property
logP
5.94828
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
81.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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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PubChem ID
CID: 57402800
ChEMBL ID
CHEMBL1926885
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
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 2 nM
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