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Name | CHEMBL411378 |
---|---|
Molecular formula | C52H67N15O9S2 |
IUPAC name | (4S,7R,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-phenylpropanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(2-methyl-1H-imidazol-5-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide |
Molecular weight | 1110.32 |
Hydrogen bond acceptor | 14 |
Hydrogen bond donor | 14 |
XlogP | -0.2 |
Synonyms | 1N-(1-carbamoyl-2-hydroxypropyl)-15-[3-amino(imino)methylaminopropyl]-6-(1-amino-2-phenylethylcarboxamido)-12-benzyl-18-(1H-3-indolylmethyl)-9-(2-methyl-1H-5-imidazolylmethyl)-7,10,13,16,19-pentaoxo-3,4-dithia-8,11,14,17,20-pentaazacycloicosane-1 BDBM50141029 |
Inchi Key | HEOQNUAQOHARQX-UCJIMMPYSA-N |
Inchi ID | InChI=1S/C52H67N15O9S2/c1-28(68)43(44(54)69)67-51(76)42-27-78-77-26-41(65-45(70)35(53)20-30-12-5-3-6-13-30)50(75)64-40(23-33-25-58-29(2)60-33)49(74)62-38(21-31-14-7-4-8-15-31)47(72)61-37(18-11-19-57-52(55)56)46(71)63-39(48(73)66-42)22-32-24-59-36-17-10-9-16-34(32)36/h3-10,12-17,24-25,28,35,37-43,59,68H,11,18-23,26-27,53H2,1-2H3,(H2,54,69)(H,58,60)(H,61,72)(H,62,74)(H,63,71)(H,64,75)(H,65,70)(H,66,73)(H,67,76)(H4,55,56,57)/t28-,35+,37+,38-,39-,40+,41+,42-,43+/m1/s1 |
PubChem CID | 44285102 |
ChEMBL | CHEMBL411378 |
IUPHAR | N/A |
BindingDB | 50141029 |
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 |
---|---|---|---|---|---|
112972 | Melanocortin receptor 3 | P32244 | Mc3r | Rattus norvegicus (Rat) | 323 |
112969 | Melanocortin receptor 4 | P56450 | Mc4r | Mus musculus (Mouse) | 332 |
112970 | Melanocortin receptor 5 | P41149 | Mc5r | Mus musculus (Mouse) | 325 |
112968 | Melanocyte-stimulating hormone receptor | Q01726 | MC1R | Homo sapiens (Human) | 317 |
112971 | Melanocyte-stimulating hormone receptor | Q01727 | Mc1r | Mus musculus (Mouse) | 315 |
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