General Information of the Compound
| Compound ID |
CP0427426
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C51H71N13O10
|
||||||||||||||||||
| Molecular Weight |
1026.21
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C51H71N13O10/c1-29(2)24-38(62-48(72)40(27-32-14-8-5-9-15-32)61-44(68)35(52)25-33-18-20-34(65)21-19-33)47(71)63-39(26-31-12-6-4-7-13-31)46(70)58-30(3)50(74)64-23-11-17-41(64)49(73)59-36(16-10-22-57-51(55)56)45(69)60-37(43(54)67)28-42(53)66/h4-9,12-15,18-21,29-30,35-41,65H,10-11,16-17,22-28,52H2,1-3H3,(H2,53,66)(H2,54,67)(H,58,70)(H,59,73)(H,60,69)(H,61,68)(H,62,72)(H,63,71)(H4,55,56,57)/t30-,35-,36-,37-,38-,39-,40-,41-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ODHCNHMXLLLMPG-OLDVANGTSA-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