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Name | CHEMBL266417 |
---|---|
Molecular formula | C54H71N15O9 |
IUPAC name | (3R,6S,9R,12S,15S,23R)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide |
Molecular weight | 1074.26 |
Hydrogen bond acceptor | 11 |
Hydrogen bond donor | 13 |
XlogP | 1.3 |
Synonyms | (3R,6S,9R,12S,15S,23R)-15-((S)-2-Acetylamino-hexanoylamino)-6-(3-guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-naphthalen-2-ylmethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18hexaaza-cyclotricosane-23-carboxylic acid amide BDBM50033134 15-(2-Acetylamino-hexanoylamino)-6-(3-guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-naphthalen-2-ylmethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18hexaaza-cyclotricosane-23-carboxylic acid |
Inchi Key | GGYWLZFXFKFWKL-MYJAXEPASA-N |
Inchi ID | InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60)/t39-,40+,41+,42-,43-,44+,45+/m1/s1 |
PubChem CID | 44343341 |
ChEMBL | CHEMBL266417 |
IUPHAR | N/A |
BindingDB | 50033134 |
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 |
---|---|---|---|---|---|
96211 | Melanocortin receptor 3 | P41968 | MC3R | Homo sapiens (Human) | 323 |
96213 | Melanocortin receptor 4 | P32245 | MC4R | Homo sapiens (Human) | 332 |
96214 | Melanocortin receptor 5 | P33032 | MC5R | Homo sapiens (Human) | 325 |
96215 | Melanocortin receptor 5 | P41149 | Mc5r | Mus musculus (Mouse) | 325 |
96210 | Melanocyte-stimulating hormone receptor | Q01727 | Mc1r | Mus musculus (Mouse) | 315 |
96212 | Melanocyte-stimulating hormone receptor | Q01726 | MC1R | Homo sapiens (Human) | 317 |
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