General Information of the Compound
| Compound ID |
CP0388014
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(6R,9S,12S,15R,18S,21S,24S,27S)-12-((1H-imidazol-5-yl)methyl)-21-((1H-indol-3-yl)methyl)-27-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-9-benzyl-24-butyl-18-(3-guanidinopropyl)-1-(4-hydroxy-2,6-dimethylphenyl)-6-methyl-15-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25-octaoxo-3,5,8,11,14,17,20,23,26-nonaazanonacosan-29-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C78H95N17O13
|
||||||||||||||||||
| Molecular Weight |
1478.724
|
||||||||||||||||||
| 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)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C78H95N17O13/c1-5-6-25-59(71(102)95-66(40-67(97)98)77(108)90-61(68(80)99)34-47-18-9-7-10-19-47)88-75(106)64(37-52-41-85-58-26-16-15-24-55(52)58)93-72(103)60(27-17-30-84-78(81)82)89-73(104)63(36-49-28-29-50-22-13-14-23-51(50)33-49)92-76(107)65(38-53-42-83-43-86-53)94-74(105)62(35-48-20-11-8-12-21-48)91-69(100)46(4)87-70(101)57(79)39-56-44(2)31-54(96)32-45(56)3/h7-16,18-24,26,28-29,31-33,41-43,46,57,59-66,85,96H,5-6,17,25,27,30,34-40,79H2,1-4H3,(H2,80,99)(H,83,86)(H,87,101)(H,88,106)(H,89,104)(H,90,108)(H,91,100)(H,92,107)(H,93,103)(H,94,105)(H,95,102)(H,97,98)(H4,81,82,84)/t46-,57+,59+,60+,61+,62+,63-,64+,65+,66+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JMDKMESJXNSGPX-PVDMSZGWSA-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