General Information of the Compound
Compound ID
CP0379718
Compound Name
3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic acid
    Show/Hide
Synonyms
3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic Acid
712313-35-4
BDBM50033098
CHEMBL3342944
DTXSID80439859
GTPL6197
HAMI3379
MolPort-027-641-329
SCHEMBL4518791
    Show/Hide
Structure
Formula
C34H45NO8
Molecular Weight
595.733
Canonical SMILES
OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(OCCCCOC2CCCCC2)cc1)C(O)=O
    Show/Hide
InChI
InChI=1S/C34H45NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)
    Show/Hide
InChIKey
HRJWSEPIRZRGCL-UHFFFAOYSA-N
Physicochemical Property
logP
6.2779
Rotatable Bonds
16
Heavy Atom Count
43
Polar Areas
131.39
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
43

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10438479
SID: 15458319
ChEMBL ID
CHEMBL3342944
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: PT01800, Cysteinyl leukotriene receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT03053, Cysteinyl leukotriene receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 3.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 38 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( HAMI3379 )
Drug Name HAMI3379
Target(s)
Leukotriene CysLT2 receptor (CYSLTR2)
 Target Info 
Antagonist