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Name | CHEMBL414965 |
---|---|
Molecular formula | C55H72N16O10 |
IUPAC name | (3R,6S,9R,12S,15S,23R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-15-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide |
Molecular weight | 1117.28 |
Hydrogen bond acceptor | 13 |
Hydrogen bond donor | 15 |
XlogP | -0.9 |
Synonyms | BDBM50141018 1N-(1-carbamoyl-2-hydroxypropyl)-7-[3-amino(imino)methylaminopropyl]-16-(1-amino-2-phenylethylcarboxamido)-10-benzyl-13-(1H-5-imidazolylmethyl)-4-(1H-3-indolylmethyl)-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,19-hexaazacyclotricosane-1-carboxamide |
Inchi Key | OZQPRMAYOQICHP-LOBOJTKKSA-N |
Inchi ID | InChI=1S/C55H72N16O10/c1-31(72)46(47(57)74)71-50(77)39-19-10-11-21-61-45(73)27-44(67-48(75)37(56)23-32-13-4-2-5-14-32)54(81)70-43(26-35-29-60-30-64-35)53(80)68-41(24-33-15-6-3-7-16-33)51(78)66-40(20-12-22-62-55(58)59)49(76)69-42(52(79)65-39)25-34-28-63-38-18-9-8-17-36(34)38/h2-9,13-18,28-31,37,39-44,46,63,72H,10-12,19-27,56H2,1H3,(H2,57,74)(H,60,64)(H,61,73)(H,65,79)(H,66,78)(H,67,75)(H,68,80)(H,69,76)(H,70,81)(H,71,77)(H4,58,59,62)/t31-,37+,39-,40+,41-,42-,43+,44+,46+/m1/s1 |
PubChem CID | 44285133 |
ChEMBL | CHEMBL414965 |
IUPHAR | N/A |
BindingDB | 50141018 |
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 |
---|---|---|---|---|---|
254196 | Melanocortin receptor 3 | P32244 | Mc3r | Rattus norvegicus (Rat) | 323 |
254194 | Melanocortin receptor 4 | P56450 | Mc4r | Mus musculus (Mouse) | 332 |
254193 | Melanocortin receptor 5 | P41149 | Mc5r | Mus musculus (Mouse) | 325 |
254195 | Melanocyte-stimulating hormone receptor | Q01727 | Mc1r | Mus musculus (Mouse) | 315 |
254197 | Melanocyte-stimulating hormone receptor | Q01726 | MC1R | Homo sapiens (Human) | 317 |
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