General Information of the Compound
| Compound ID |
CP0373038
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S,15R,18S,21S,24R,27S)-18-((1H-imidazol-5-yl)methyl)-9-((1H-indol-3-yl)methyl)-27-amino-3-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-21-benzyl-6-butyl-12-(3-guanidinopropyl)-28-(4-hydroxyphenyl)-24-methyl-15-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26-octaoxo-4,7,10,13,16,19,22,25-octaazaoctacosan-1-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C76H91N17O13
|
||||||||||||||||||
| Molecular Weight |
1450.67
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C76H91N17O13/c1-3-4-23-57(69(100)93-64(40-65(95)96)75(106)88-59(66(78)97)35-45-16-7-5-8-17-45)86-73(104)62(38-51-41-83-56-24-14-13-22-54(51)56)91-70(101)58(25-15-32-82-76(79)80)87-71(102)61(37-48-26-29-49-20-11-12-21-50(49)33-48)90-74(105)63(39-52-42-81-43-84-52)92-72(103)60(36-46-18-9-6-10-19-46)89-67(98)44(2)85-68(99)55(77)34-47-27-30-53(94)31-28-47/h5-14,16-22,24,26-31,33,41-44,55,57-64,83,94H,3-4,15,23,25,32,34-40,77H2,1-2H3,(H2,78,97)(H,81,84)(H,85,99)(H,86,104)(H,87,102)(H,88,106)(H,89,98)(H,90,105)(H,91,101)(H,92,103)(H,93,100)(H,95,96)(H4,79,80,82)/t44-,55+,57+,58+,59+,60+,61-,62+,63+,64+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NENKRICCIWXRGU-KGPNUUHGSA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01549, Mu-type opioid receptor