General Information of the Compound
Compound ID
CP0403458
Compound Name
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-methoxybenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
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Structure
Formula
C31H35Cl2N5O4
Molecular Weight
612.558
Canonical SMILES
CCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1cccc(OC)c1)C(=O)NCCc1ccc(Cl)cc1Cl
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InChI
InChI=1S/C31H35Cl2N5O4/c1-3-34-31(41)38-15-5-14-37(16-17-38)28-11-9-23(29(39)35-13-12-21-8-10-24(32)20-26(21)33)19-27(28)36-30(40)22-6-4-7-25(18-22)42-2/h4,6-11,18-20H,3,5,12-17H2,1-2H3,(H,34,41)(H,35,39)(H,36,40)
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InChIKey
JBRHSZDIQKDZTL-UHFFFAOYSA-N
Physicochemical Property
logP
5.4684
Rotatable Bonds
9
Heavy Atom Count
42
Polar Areas
103.01
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 15604607
SID: 21961594
ChEMBL ID
CHEMBL370591
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 = 170 nM
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