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Name | CHEMBL406842 |
---|---|
Molecular formula | C51H64ClN15O9S2 |
IUPAC name | (4S,7R,10S,13S,16S,19R)-N-[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide |
Molecular weight | 1130.74 |
Hydrogen bond acceptor | 14 |
Hydrogen bond donor | 14 |
XlogP | 0.1 |
Synonyms | BDBM50141027 1N-(1-carbamoyl-2-hydroxypropyl)-15-[3-amino(imino)methylaminopropyl]-6-(1-amino-2-phenylethylcarboxamido)-12-(4-chlorobenzyl)-9-(1H-5-imidazolylmethyl)-18-(1H-3-indolylmethyl)-7,10,13,16,19-pentaoxo-3,4-dithia-8,11,14,17,20-pentaazacycloicosane- |
Inchi Key | WZAMLQNJEPHSTH-JMCLYXOWSA-N |
Inchi ID | InChI=1S/C51H64ClN15O9S2/c1-27(68)42(43(54)69)67-50(76)41-25-78-77-24-40(65-44(70)34(53)18-28-8-3-2-4-9-28)49(75)64-39(21-32-23-57-26-60-32)48(74)62-37(19-29-13-15-31(52)16-14-29)46(72)61-36(12-7-17-58-51(55)56)45(71)63-38(47(73)66-41)20-30-22-59-35-11-6-5-10-33(30)35/h2-6,8-11,13-16,22-23,26-27,34,36-42,59,68H,7,12,17-21,24-25,53H2,1H3,(H2,54,69)(H,57,60)(H,61,72)(H,62,74)(H,63,71)(H,64,75)(H,65,70)(H,66,73)(H,67,76)(H4,55,56,58)/t27-,34+,36-,37-,38+,39-,40-,41+,42+/m0/s1 |
PubChem CID | 44285234 |
ChEMBL | CHEMBL406842 |
IUPHAR | N/A |
BindingDB | 50141027 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
385940 | Melanocortin receptor 3 | P32244 | Mc3r | Rattus norvegicus (Rat) | 323 |
385938 | Melanocortin receptor 4 | P56450 | Mc4r | Mus musculus (Mouse) | 332 |
385941 | Melanocortin receptor 5 | P41149 | Mc5r | Mus musculus (Mouse) | 325 |
385939 | Melanocyte-stimulating hormone receptor | Q01727 | Mc1r | Mus musculus (Mouse) | 315 |
385942 | Melanocyte-stimulating hormone receptor | Q01726 | MC1R | Homo sapiens (Human) | 317 |
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