General Information of the Compound
| Compound ID |
CP0388013
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S,15R,18S)-18-((1H-imidazol-5-yl)methyl)-9-((1H-indol-3-yl)methyl)-3-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-15-benzyl-6-butyl-12-(3-guanidinopropyl)-5,8,11,14,17,20,23-heptaoxo-23-((1-phenethylpiperidin-4-yl)(phenyl)amino)-4,7,10,13,16,19-hexaazatricosan-1-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C74H92N16O11
|
||||||||||||||||||
| Molecular Weight |
1381.651
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C74H92N16O11/c1-2-3-28-57(68(96)88-63(44-66(93)94)73(101)85-59(67(75)95)40-49-21-10-5-11-22-49)83-71(99)61(42-51-45-80-56-29-17-16-27-55(51)56)87-69(97)58(30-18-36-79-74(76)77)84-70(98)60(41-50-23-12-6-13-24-50)86-72(100)62(43-52-46-78-47-81-52)82-64(91)31-32-65(92)90(53-25-14-7-15-26-53)54-34-38-89(39-35-54)37-33-48-19-8-4-9-20-48/h4-17,19-27,29,45-47,54,57-63,80H,2-3,18,28,30-44H2,1H3,(H2,75,95)(H,78,81)(H,82,91)(H,83,99)(H,84,98)(H,85,101)(H,86,100)(H,87,97)(H,88,96)(H,93,94)(H4,76,77,79)/t57-,58-,59-,60+,61-,62-,63-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WVNNVFIQARDNCG-SXACLTSNSA-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