General Information of the Compound
| Compound ID |
CP0439360
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-((S)-1-methyl-6-phenyl-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulen-6-yl)-acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H24N6O3
|
||||||||||||||||||
| Molecular Weight |
456.506
|
||||||||||||||||||
| Canonical SMILES |
Cc1nnc2CN[C@@]([C@H](Oc3nc(C)cc(C)n3)C(O)=O)(c3ccccc3)c3ccccc3-n12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H24N6O3/c1-15-13-16(2)28-24(27-15)34-22(23(32)33)25(18-9-5-4-6-10-18)19-11-7-8-12-20(19)31-17(3)29-30-21(31)14-26-25/h4-13,22,26H,14H2,1-3H3,(H,32,33)/t22-,25+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XMLFZKYJSPXNGH-RDGATRHJSA-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 | |||||||||||||||||||
| ChEMBL 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: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor