General Information of the Compound
Compound ID
CP0044090
Compound Name
7-[3-(4-Acetyl-3-methoxy-2-propyl-phenoxy)-propoxy]-8-propyl-chroman-2-carboxylic acid
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Synonyms
120072-59-5
2H-1-Benzopyran-2-carboxylic acid, 7-(3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy)-3,4-dihydro-8-propyl-
2H-1-Benzopyran-2-carboxylicacid, 7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-3,4-dihydro-8-propyl-
7-(3-(4-Acetyl-3-methoxy-2-propylphenoxy)propoxy)-3,4-dihydro-8-propyl-2H-1-benzopyran-2-carboxylic acid
7-(3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy)-8-propylchroman-2-carboxylic acid
BioMed 101
Biomed 101
CGS 24115
CHEMBL14823
SC 41930
SC-41390
SC-41930
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Structure
Formula
C28H36O7
Molecular Weight
484.589
Canonical SMILES
CCCc1c(OCCCOc2ccc3CCC(Oc3c2CCC)C(O)=O)ccc(C(C)=O)c1OC
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InChI
InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)
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InChIKey
ZVVCSBSDFGYRCB-UHFFFAOYSA-N
CAS
120072-59-5
Physicochemical Property
logP
5.4289
Rotatable Bonds
13
Heavy Atom Count
35
Polar Areas
91.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 114999
SID: 12014315
ChEMBL ID
CHEMBL14823
DrugBank ID
DB17101
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: PT01801, Leukotriene B4 receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 220 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM
2 IC50 = 20 nM
3 IC50 = 43 nM
4 IC50 = 300 nM
5 IC50 = 320 nM
6 Ki = 280 nM
Clinical Information about the Compound
Drug 1 ( Biomed 101 )
Drug Name Biomed 101
Company Intarcia Therape.
Indication
Kidney cancer
Phase 1
Inflammatory bowel disease
Discontinued in Phase 2
Renal cell carcinoma
Discontinued in Phase 1
Target(s)
Leukotriene B4 receptor 2 (LTB4R2)
 Target Info 
Inhibitor
Leukotriene B4 receptor 1 (LTB4R)
 Target Info 
Binder