General Information of the Compound
| Compound ID |
CP0049442
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-5-Guanidino-2-{(S)-2-[(S)-3-(3H-imidazol-4-yl)-2-(2-methylsulfanyl-acetylamino)-propionylamino]-3-phenyl-propionylamino}-pentanoic acid [(S)-1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H45N11O5S
|
||||||||||||||||||
| Molecular Weight |
731.884
|
||||||||||||||||||
| Canonical SMILES |
CSCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H45N11O5S/c1-52-19-30(47)43-29(16-23-18-39-20-42-23)34(51)46-28(14-21-8-3-2-4-9-21)33(50)44-26(12-7-13-40-35(37)38)32(49)45-27(31(36)48)15-22-17-41-25-11-6-5-10-24(22)25/h2-6,8-11,17-18,20,26-29,41H,7,12-16,19H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,49)(H,46,51)(H4,37,38,40)/t26-,27-,28-,29-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VDEUVZJQPRWULE-DZUOILHNSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor