General Information of the Compound
| Compound ID |
CP0545459
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea;2,2,2-trifluoroacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C19H22F6N6O5S
|
||||||||||||||||||
| Molecular Weight |
560.477
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N\C(NCCCc1cnc(N)s1)=N/C(=O)NCc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C15H20N6OS.2C2HF3O2/c16-13(18-8-4-7-12-10-19-14(17)23-12)21-15(22)20-9-11-5-2-1-3-6-11;2*3-2(4,5)1(6)7/h1-3,5-6,10H,4,7-9H2,(H2,17,19)(H4,16,18,20,21,22);2*(H,6,7)
Show/Hide
|
||||||||||||||||||
| InChIKey |
OOWFNIJVULNJEZ-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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 | |||||||||||||||||||
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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01357, Histamine H2 receptor