General Information of the Compound
| Compound ID |
CP0377876
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(3aS,9bS)-3-[4-[(4-phenylbenzoyl)amino]butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-7-yl] methanesulfonate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H34N2O4S
|
||||||||||||||||||
| Molecular Weight |
518.679
|
||||||||||||||||||
| Canonical SMILES |
CS(=O)(=O)Oc1ccc2[C@@H]3CCN(CCCCNC(=O)c4ccc(cc4)-c4ccccc4)[C@H]3CCc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H34N2O4S/c1-37(34,35)36-26-14-15-27-25(21-26)13-16-29-28(27)17-20-32(29)19-6-5-18-31-30(33)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-4,7-12,14-15,21,28-29H,5-6,13,16-20H2,1H3,(H,31,33)/t28-,29-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
TWPGFOWTCCVBGS-VMPREFPWSA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor