General Information of the Compound
Compound ID
CP0053196
Compound Name
1-(6,8-difluoro-2-methylquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea
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Synonyms
SB 408124
SB-408124
SB408124
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Structure
Formula
C19H18F2N4O
Molecular Weight
356.376
Canonical SMILES
CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1
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InChI
InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)
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InChIKey
JTARFZSNUAGHRB-UHFFFAOYSA-N
Physicochemical Property
logP
4.53142
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
57.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 4331799
SID: 15447767
ChEMBL ID
CHEMBL1334465
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: PT01132, Orexin receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 794.33 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1405 nM
Protein ID: PT02001, Orexin/Hypocretin receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 25.12 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 26.92 nM
2 Ki = 22 nM
Clinical Information about the Compound
Drug 1 ( SB-408124 )
Drug Name SB-408124
Target(s)
Orexin receptor type 1 (HCRTR1)
Antagonist
Orexin receptor type 2 (HCRTR2)
Antagonist