General Information of the Compound
| Compound ID |
CP0947447
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-53-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-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-47,59-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,61,62-heptadecazapentacyclo[26.17.15.248,58.049,57.052,54]dohexaconta-48(62),49(57),58(61)-trien-7-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C113H155N37O21S2
|
||||||||||||||||||
| Molecular Weight |
2431.855
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCN)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/C113H155N37O21S2/c1-2-3-24-77-93(154)132-56-91(151)135-86(49-66-54-123-60-133-66)102(163)141-82(45-62-18-6-4-7-19-62)98(159)137-79(28-15-37-126-110(117)118)95(156)144-85(48-65-53-131-76-26-13-11-23-69(65)76)101(162)146-88(51-92(152)153)104(165)140-81(30-17-39-128-112(121)122)97(158)148-90-59-173-108-73-34-32-71-70(74(71)57-171-113(168)129-40-42-170-44-43-169-41-35-114)31-33-72(73)107(149-150-108)172-58-89(105(166)136-77)147-96(157)80(29-16-38-127-111(119)120)139-100(161)84(47-64-52-130-75-25-12-10-22-68(64)75)143-94(155)78(27-14-36-125-109(115)116)138-99(160)83(46-63-20-8-5-9-21-63)142-103(164)87(145-106(90)167)50-67-55-124-61-134-67/h4-13,18-23,25-26,52-55,60-61,70-71,74,77-90,130-131H,2-3,14-17,24,27-51,56-59,114H2,1H3,(H,123,133)(H,124,134)(H,129,168)(H,132,154)(H,135,151)(H,136,166)(H,137,159)(H,138,160)(H,139,161)(H,140,165)(H,141,163)(H,142,164)(H,143,155)(H,144,156)(H,145,167)(H,146,162)(H,147,157)(H,148,158)(H,152,153)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)/t70?,71?,74?,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YXIBEMYOGWJEQC-HSTSIONXSA-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