General Information of the Compound
| Compound ID |
CP0850928
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-3-amino-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-oxo-propyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]amino]-5-oxo-4-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C79H117N25O21S
|
||||||||||||||||||
| Molecular Weight |
1785.026
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1CCCN1)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C79H117N25O21S/c1-39(2)29-54(75(122)96-48(66(83)113)25-28-126-6)101-76(123)57(32-44-35-86-38-92-44)94-63(110)37-91-78(125)65(40(3)4)104-67(114)41(5)93-74(121)56(31-43-34-89-47-12-8-7-11-46(43)47)103-73(120)52(20-23-60(81)107)100-77(124)58(33-61(82)108)95-62(109)36-90-68(115)55(30-42-15-17-45(105)18-16-42)102-70(117)50(14-10-27-88-79(84)85)97-71(118)51(19-22-59(80)106)99-72(119)53(21-24-64(111)112)98-69(116)49-13-9-26-87-49/h7-8,11-12,15-18,34-35,38-41,48-58,65,87,89,105H,9-10,13-14,19-33,36-37H2,1-6H3,(H2,80,106)(H2,81,107)(H2,82,108)(H2,83,113)(H,86,92)(H,90,115)(H,91,125)(H,93,121)(H,94,110)(H,95,109)(H,96,122)(H,97,118)(H,98,116)(H,99,119)(H,100,124)(H,101,123)(H,102,117)(H,103,120)(H,104,114)(H,111,112)(H4,84,85,88)/t41-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,65-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HKVUCAZMMVHJQS-RAFUSTBSSA-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: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT06389, Neuromedin-B receptor