General Information of the Compound
| Compound ID |
CP0531589
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-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 |
C96H151N17O22
|
||||||||||||||||||
| Molecular Weight |
1895.361
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C96H151N17O22/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-32-84(116)102-43-48-130-52-56-134-60-58-132-54-50-128-46-39-85(117)103-44-49-131-53-57-135-61-59-133-55-51-129-47-40-86(118)106-78(65-70-34-37-74(114)38-35-70)89(121)111-80(66-71-33-36-72-27-20-21-28-73(72)63-71)91(123)109-77(62-68(2)3)88(120)110-79(64-69-25-17-16-18-26-69)90(122)108-76(30-23-42-105-96(100)101)93(125)113-45-24-31-82(113)92(124)107-75(29-22-41-104-95(98)99)87(119)112-81(94(126)127)67-83(97)115/h16-18,20-21,25-28,33-38,63,68,75-82,114H,4-15,19,22-24,29-32,39-62,64-67H2,1-3H3,(H2,97,115)(H,102,116)(H,103,117)(H,106,118)(H,107,124)(H,108,122)(H,109,123)(H,110,120)(H,111,121)(H,112,119)(H,126,127)(H4,98,99,104)(H4,100,101,105)/t75-,76-,77-,78-,79-,80-,81-,82-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QNHSHUGRSXZXIY-PNLFABGASA-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: PT06431, Neuromedin-U receptor 2
Protein ID: PT04426, Neuromedin-U receptor 2