General Information of the Compound
Compound ID
CP0442863
Compound Name
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3,5-difluorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
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Structure
Formula
C30H31Cl2F2N5O3
Molecular Weight
618.512
Canonical SMILES
CCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1cc(F)cc(F)c1)C(=O)NCCc1ccc(Cl)cc1Cl
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InChI
InChI=1S/C30H31Cl2F2N5O3/c1-2-35-30(42)39-11-3-10-38(12-13-39)27-7-5-20(28(40)36-9-8-19-4-6-22(31)17-25(19)32)16-26(27)37-29(41)21-14-23(33)18-24(34)15-21/h4-7,14-18H,2-3,8-13H2,1H3,(H,35,42)(H,36,40)(H,37,41)
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InChIKey
LARCNLLUXNVNLJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.738
Rotatable Bonds
8
Heavy Atom Count
42
Polar Areas
93.78
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
42

"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: 15604938
SID: 21961913
ChEMBL ID
CHEMBL370064
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: PT03433, C-X-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 240 nM
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