General Information of the Compound
| Compound ID |
CP0952150
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-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-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,49,50,54,55-nonadecazatricyclo[26.17.8.248,51]pentapentaconta-48(55),49,51(54)-trien-7-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C96H127N37O17S2
|
||||||||||||||||||
| Molecular Weight |
2135.448
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(nn3)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/C96H127N37O17S2/c1-2-3-24-61-77(137)113-46-75(134)116-70(39-55-44-105-49-114-55)86(146)122-66(35-51-18-6-4-7-19-51)82(142)118-63(28-15-32-108-92(99)100)79(139)125-69(38-54-43-112-60-26-13-11-23-58(54)60)85(145)127-72(41-76(135)136)88(148)121-65(30-17-34-110-94(103)104)81(141)129-74-48-152-96-132-130-95(131-133-96)151-47-73(89(149)117-61)128-80(140)64(29-16-33-109-93(101)102)120-84(144)68(37-53-42-111-59-25-12-10-22-57(53)59)124-78(138)62(27-14-31-107-91(97)98)119-83(143)67(36-52-20-8-5-9-21-52)123-87(147)71(126-90(74)150)40-56-45-106-50-115-56/h4-13,18-23,25-26,42-45,49-50,61-74,111-112H,2-3,14-17,24,27-41,46-48H2,1H3,(H,105,114)(H,106,115)(H,113,137)(H,116,134)(H,117,149)(H,118,142)(H,119,143)(H,120,144)(H,121,148)(H,122,146)(H,123,147)(H,124,138)(H,125,139)(H,126,150)(H,127,145)(H,128,140)(H,129,141)(H,135,136)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZKFHMXVIVJCDFY-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