General Information of the Compound
| Compound ID |
CP0943601
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S,48Z)-16,40-dibenzyl-25-butyl-48-carbamoyl-7-(carboxymethyl)-4,13,31,37-tetrakis(3-guanidinopropyl)-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,50-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[26.17.6]henpentacont-48-ene-49-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C98H130N34O20S2
|
||||||||||||||||||
| Molecular Weight |
2168.47
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CS/C(C(=O)O)=C(/C(N)=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=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]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C98H130N34O20S2/c1-2-3-24-61-80(137)116-46-75(133)119-70(39-55-44-108-49-117-55)89(146)125-66(35-51-18-6-4-7-19-51)85(142)121-63(28-15-32-111-96(102)103)82(139)128-69(38-54-43-115-60-26-13-11-23-58(54)60)88(145)130-72(41-76(134)135)91(148)124-65(30-17-34-113-98(106)107)84(141)131-73-47-153-77(79(99)136)78(94(151)152)154-48-74(92(149)120-61)132-83(140)64(29-16-33-112-97(104)105)123-87(144)68(37-53-42-114-59-25-12-10-22-57(53)59)127-81(138)62(27-14-31-110-95(100)101)122-86(143)67(36-52-20-8-5-9-21-52)126-90(147)71(129-93(73)150)40-56-45-109-50-118-56/h4-13,18-23,25-26,42-45,49-50,61-74,114-115H,2-3,14-17,24,27-41,46-48H2,1H3,(H2,99,136)(H,108,117)(H,109,118)(H,116,137)(H,119,133)(H,120,149)(H,121,142)(H,122,143)(H,123,144)(H,124,148)(H,125,146)(H,126,147)(H,127,138)(H,128,139)(H,129,150)(H,130,145)(H,131,141)(H,132,140)(H,134,135)(H,151,152)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)/b78-77-/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PNUQGRIALHGKEH-DYYKIGPLSA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor