General Information of the Compound
| Compound ID |
CP0880681
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5S)-6-(benzylamino)-5-((4R)-4-(2,3-dihydrospiro[indene-1,4'-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 |
C41H47F3N6O5
|
||||||||||||||||||
| Molecular Weight |
760.858
|
||||||||||||||||||
| Canonical SMILES |
NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC3(CCc4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C39H46N6O3.C2HF3O2/c40-21-9-8-16-35(36(46)41-25-27-10-2-1-3-11-27)45-26-34-30(29-13-5-7-15-32(29)42-34)24-33(37(45)47)43-38(48)44-22-19-39(20-23-44)18-17-28-12-4-6-14-31(28)39;3-2(4,5)1(6)7/h1-7,10-15,33,35,42H,8-9,16-26,40H2,(H,41,46)(H,43,48);(H,6,7)/t33-,35+;/m1./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WNZLKXMIIUCTMO-WUVDXXIJSA-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