General Information of the Compound
Compound ID
CP0282815
Compound Name
N'-(4-chloro-3-fluorophenyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]oxamide
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Structure
Formula
C20H21ClFN3O3
Molecular Weight
405.857
Canonical SMILES
Fc1cc(NC(=O)C(=O)NCc2ccccc2CN2CCOCC2)ccc1Cl
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InChI
InChI=1S/C20H21ClFN3O3/c21-17-6-5-16(11-18(17)22)24-20(27)19(26)23-12-14-3-1-2-4-15(14)13-25-7-9-28-10-8-25/h1-6,11H,7-10,12-13H2,(H,23,26)(H,24,27)
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InChIKey
IOLDNANRDDANCD-UHFFFAOYSA-N
Physicochemical Property
logP
2.5662
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
70.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 46199760
SID: 96053716
ChEMBL ID
CHEMBL1645291
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: PT02841, Envelope glycoprotein gp160
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000442 Cf2Th-CCR5 Canis lupus familiaris (Dog)  1
1
IC50 = 20500 nM
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