General Information of the Compound
| Compound ID |
CP0852834
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5S)-6-(benzylamino)-5-((4R)-4-(1-(methylsulfonyl)spiro[indoline-3,4'-piperidine]-1'-ylcarboxamido)-3-oxo-4,5-dihydroazepino[3,4-b]indol-2(1H,3H,10H)-yl)-6-oxohexan-1-aminium trifluoroacetate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H48F3N7O7S
|
||||||||||||||||||
| Molecular Weight |
839.938
|
||||||||||||||||||
| Canonical SMILES |
CS(=O)(=O)N1CC2(CCN(C(=O)N[C@@H]3Cc4c([nH]c5ccccc45)CN([C@@H](CCCCN)C(=O)NCc4ccccc4)C3=O)CC2)c2ccccc21.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C39H47N7O5S.C2HF3O2/c1-52(50,51)46-26-39(30-14-6-8-16-34(30)46)18-21-44(22-19-39)38(49)43-32-23-29-28-13-5-7-15-31(28)42-33(29)25-45(37(32)48)35(17-9-10-20-40)36(47)41-24-27-11-3-2-4-12-27;3-2(4,5)1(6)7/h2-8,11-16,32,35,42H,9-10,17-26,40H2,1H3,(H,41,47)(H,43,49);(H,6,7)/t32-,35+;/m1./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AOROARHDUIGAQH-ZATLWKIUSA-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: PT00930, Somatostatin receptor type 1
Protein ID: PT01505, Somatostatin receptor type 2
Protein ID: PT01693, Somatostatin receptor type 3
Protein ID: PT01398, Somatostatin receptor type 4
Protein ID: PT01196, Somatostatin receptor type 5