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Name | CHEMBL405791 |
---|---|
Molecular formula | C55H67N15O9S2 |
IUPAC name | (4S,7R,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-2-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide |
Molecular weight | 1146.36 |
Hydrogen bond acceptor | 14 |
Hydrogen bond donor | 14 |
XlogP | 0.7 |
Synonyms | (2S,3R)-2-{[(4S,7R,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-{3-[(diaminomethylidene)amino]propyl}-16-(1H-imidazol-2-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloic BDBM50141034 |
Inchi Key | ZZPIZTRTJLPEKP-FKSJIRLYSA-N |
Inchi ID | InChI=1S/C55H67N15O9S2/c1-30(71)46(47(57)72)70-54(79)44-29-81-80-28-43(68-48(73)37(56)23-31-11-3-2-4-12-31)53(78)67-42(26-45-60-21-22-61-45)52(77)66-40(24-33-15-9-14-32-13-5-6-16-35(32)33)50(75)64-39(19-10-20-62-55(58)59)49(74)65-41(51(76)69-44)25-34-27-63-38-18-8-7-17-36(34)38/h2-9,11-18,21-22,27,30,37,39-44,46,63,71H,10,19-20,23-26,28-29,56H2,1H3,(H2,57,72)(H,60,61)(H,64,75)(H,65,74)(H,66,77)(H,67,78)(H,68,73)(H,69,76)(H,70,79)(H4,58,59,62)/t30-,37-,39+,40-,41-,42+,43+,44-,46+/m1/s1 |
PubChem CID | 44285416 |
ChEMBL | CHEMBL405791 |
IUPHAR | N/A |
BindingDB | 50141034 |
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 |
---|---|---|---|---|---|
441392 | Melanocortin receptor 3 | P32244 | Mc3r | Rattus norvegicus (Rat) | 323 |
441393 | Melanocortin receptor 5 | P41149 | Mc5r | Mus musculus (Mouse) | 325 |
441390 | Melanocyte-stimulating hormone receptor | Q01727 | Mc1r | Mus musculus (Mouse) | 315 |
441391 | Melanocyte-stimulating hormone receptor | Q01726 | MC1R | Homo sapiens (Human) | 317 |
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