General Information of the Compound
| Compound ID |
CP0389235
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-(4-hexadecylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C82H124N18O13
|
||||||||||||||||||
| Molecular Weight |
1570.007
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCCN1CCN(CC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C82H124N18O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-41-98-43-45-99(46-44-98)54-72(104)90-53-71(103)91-65(50-57-34-37-61(101)38-35-57)75(107)96-67(51-58-33-36-59-28-20-21-29-60(59)48-58)77(109)94-64(47-55(2)3)74(106)95-66(49-56-26-18-17-19-27-56)76(108)93-63(31-24-40-89-82(86)87)79(111)100-42-25-32-69(100)78(110)92-62(30-23-39-88-81(84)85)73(105)97-68(80(112)113)52-70(83)102/h17-21,26-29,33-38,48,55,62-69,101H,4-16,22-25,30-32,39-47,49-54H2,1-3H3,(H2,83,102)(H,90,104)(H,91,103)(H,92,110)(H,93,108)(H,94,109)(H,95,106)(H,96,107)(H,97,105)(H,112,113)(H4,84,85,88)(H4,86,87,89)/t62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZPFUXSSYYGHHJE-HMPUUVGBSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT06406, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2
Protein ID: PT06431, Neuromedin-U receptor 2