General Information of the Compound
| Compound ID |
CP0536011
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3,5-Dichloro-N-{(R)-3-(3,4-dichloro-phenyl)-5-{4-[3-(N-hydroxycarbamimidoylmethyl)-2-oxo-tetrahydro-pyrimidin-1-yl]-piperidin-1-yl}-2-[(Z)-methoxyimino]-pentyl}-N-methyl-benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H39Cl4N7O4
|
||||||||||||||||||
| Molecular Weight |
715.51
|
||||||||||||||||||
| Canonical SMILES |
CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCN(CC(=N)NO)C1=O)c1ccc(Cl)c(Cl)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H39Cl4N7O4/c1-39(30(43)21-14-22(32)17-23(33)15-21)18-28(38-46-2)25(20-4-5-26(34)27(35)16-20)8-13-40-11-6-24(7-12-40)42-10-3-9-41(31(42)44)19-29(36)37-45/h4-5,14-17,24-25,45H,3,6-13,18-19H2,1-2H3,(H2,36,37)/b38-28+/t25-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WBTKINCCINTBEY-KFZUGWGMSA-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: PT01199, Neuromedin-K receptor
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor