General Information of the Compound
| Compound ID |
CP0915720
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-49,50,54,55-tetrafluoro-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-47,52-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44-pentadecazatricyclo[26.17.8.248,51]pentapentaconta-48,50,54-trien-7-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C100H127F4N33O17S2
|
||||||||||||||||||
| Molecular Weight |
2203.456
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSc3c(F)c(F)c(c(F)c3F)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/C100H127F4N33O17S2/c1-2-3-24-61-83(141)121-46-75(138)124-70(39-55-44-113-49-122-55)92(150)130-66(35-51-18-6-4-7-19-51)88(146)126-63(28-15-32-116-98(107)108)85(143)133-69(38-54-43-120-60-26-13-11-23-58(54)60)91(149)135-72(41-76(139)140)94(152)129-65(30-17-34-118-100(111)112)87(145)137-74-48-156-82-79(103)77(101)81(78(102)80(82)104)155-47-73(95(153)125-61)136-86(144)64(29-16-33-117-99(109)110)128-90(148)68(37-53-42-119-59-25-12-10-22-57(53)59)132-84(142)62(27-14-31-115-97(105)106)127-89(147)67(36-52-20-8-5-9-21-52)131-93(151)71(134-96(74)154)40-56-45-114-50-123-56/h4-13,18-23,25-26,42-45,49-50,61-74,119-120H,2-3,14-17,24,27-41,46-48H2,1H3,(H,113,122)(H,114,123)(H,121,141)(H,124,138)(H,125,153)(H,126,146)(H,127,147)(H,128,148)(H,129,152)(H,130,150)(H,131,151)(H,132,142)(H,133,143)(H,134,154)(H,135,149)(H,136,144)(H,137,145)(H,139,140)(H4,105,106,115)(H4,107,108,116)(H4,109,110,117)(H4,111,112,118)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KWTLWMHGSUOSHU-KHKKPXNASA-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