General Information of the Compound
| Compound ID |
CP0955092
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-17,31-dimethyl-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C89H116N26O15S2
|
||||||||||||||||||
| Molecular Weight |
1854.208
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C89H116N26O15S2/c1-6-48(2)72-84(127)111-68-44-131-132-45-69(110-74(117)49(3)102-76(119)63(36-53-40-98-59-26-15-13-24-57(53)59)105-75(118)61(28-17-31-96-88(90)91)103-77(120)62(34-51-20-9-7-10-21-51)104-78(121)64(106-80(68)123)38-55-42-94-46-100-55)81(124)113-73(50(4)116)85(128)107-65(39-56-43-95-47-101-56)79(122)108-66(35-52-22-11-8-12-23-52)86(129)114(5)70(29-18-32-97-89(92)93)82(125)109-67(37-54-41-99-60-27-16-14-25-58(54)60)87(130)115-33-19-30-71(115)83(126)112-72/h7-16,20-27,40-43,46-50,61-73,98-99,116H,6,17-19,28-39,44-45H2,1-5H3,(H,94,100)(H,95,101)(H,102,119)(H,103,120)(H,104,121)(H,105,118)(H,106,123)(H,107,128)(H,108,122)(H,109,125)(H,110,117)(H,111,127)(H,112,126)(H,113,124)(H4,90,91,96)(H4,92,93,97)/t48-,49-,50+,61-,62+,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KSMXNEYOFKPWFI-XNYOGECLSA-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 | |||||||||||||||||||
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