General Information of the Compound
| Compound ID |
CP0469986
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C63H91N17O11
|
||||||||||||||||||
| Molecular Weight |
1262.529
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C63H91N17O11/c1-37(2)31-48(77-60(90)51(35-41-22-25-42-17-10-11-18-43(42)32-41)79-58(88)49(34-40-23-26-44(81)27-24-40)73-53(83)21-9-6-12-28-64)57(87)78-50(33-39-15-7-5-8-16-39)59(89)75-46(20-14-30-72-63(69)70)61(91)80(4)38(3)55(85)74-45(19-13-29-71-62(67)68)56(86)76-47(54(66)84)36-52(65)82/h5,7-8,10-11,15-18,22-27,32,37-38,45-51,81H,6,9,12-14,19-21,28-31,33-36,64H2,1-4H3,(H2,65,82)(H2,66,84)(H,73,83)(H,74,85)(H,75,89)(H,76,86)(H,77,90)(H,78,87)(H,79,88)(H4,67,68,71)(H4,69,70,72)/t38-,45-,46-,47-,48-,49-,50-,51-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DSHRBSWJIMDIHI-QRKBBRQHSA-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: PT06406, Neuromedin-U receptor 1
Protein ID: PT02993, Neuromedin-U receptor 1
Protein ID: PT06431, Neuromedin-U receptor 2
Protein ID: PT04426, Neuromedin-U receptor 2