General Information of the Compound
| Compound ID |
CP0943602
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(1R,4S,10S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,49Z)-49-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]imino-13,34-dibenzyl-4-butyl-16,25,37,43-tetrakis(3-guanidinopropyl)-10,31-bis(1H-imidazol-5-ylmethyl)-19,40-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44-pentadecaoxo-47,51-dithia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecazabicyclo[26.17.7]dopentacontan-22-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C107H150N38O22S2
|
||||||||||||||||||
| Molecular Weight |
2384.755
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSC/C(=N/OCC(=O)NCCOCCOCCOCCN=[N+]=[N-])CSC[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/C107H150N38O22S2/c1-2-3-24-73-90(150)126-54-87(146)130-82(47-66-52-117-60-127-66)99(159)136-78(43-62-18-6-4-7-19-62)95(155)132-75(28-15-32-121-105(110)111)92(152)139-81(46-65-51-125-72-26-13-11-23-70(65)72)98(158)141-84(49-89(148)149)101(161)135-77(30-17-34-123-107(114)115)94(154)143-86-59-169-57-68(144-167-55-88(147)119-35-37-164-39-41-166-42-40-165-38-36-129-145-116)56-168-58-85(102(162)131-73)142-93(153)76(29-16-33-122-106(112)113)134-97(157)80(45-64-50-124-71-25-12-10-22-69(64)71)138-91(151)74(27-14-31-120-104(108)109)133-96(156)79(44-63-20-8-5-9-21-63)137-100(160)83(140-103(86)163)48-67-53-118-61-128-67/h4-13,18-23,25-26,50-53,60-61,73-86,124-125H,2-3,14-17,24,27-49,54-59H2,1H3,(H,117,127)(H,118,128)(H,119,147)(H,126,150)(H,130,146)(H,131,162)(H,132,155)(H,133,156)(H,134,157)(H,135,161)(H,136,159)(H,137,160)(H,138,151)(H,139,152)(H,140,163)(H,141,158)(H,142,153)(H,143,154)(H,148,149)(H4,108,109,120)(H4,110,111,121)(H4,112,113,122)(H4,114,115,123)/b144-68-/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DELCPNBKVBHNSN-FKYWRXLASA-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