General Information of the Compound
| Compound ID |
CP0384729
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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 |
C53H73N13O11
|
||||||||||||||||||
| Molecular Weight |
1068.247
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)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/C53H73N13O11/c1-30(2)25-39(63-50(75)42(27-34-15-9-6-10-16-34)65-49(74)40(60-32(4)67)28-35-19-21-36(68)22-20-35)48(73)64-41(26-33-13-7-5-8-14-33)47(72)59-31(3)52(77)66-24-12-18-43(66)51(76)61-37(17-11-23-58-53(56)57)46(71)62-38(45(55)70)29-44(54)69/h5-10,13-16,19-22,30-31,37-43,68H,11-12,17-18,23-29H2,1-4H3,(H2,54,69)(H2,55,70)(H,59,72)(H,60,67)(H,61,76)(H,62,71)(H,63,75)(H,64,73)(H,65,74)(H4,56,57,58)/t31-,37-,38-,39-,40-,41-,42-,43-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OWWTZNRRRPBJAS-QMZHBYBTSA-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: PT04426, Neuromedin-U receptor 2