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Name | CHEMBL409667 |
---|---|
Molecular formula | C51H75N9O9S2 |
IUPAC name | 1-[(11S,14R,17S,20R,23R)-14-(2-amino-2-oxoethyl)-20-benzyl-23-[(4-ethoxyphenyl)methyl]-13,16,19,22,25-pentaoxo-17-propan-2-yl-7,9-dithia-12,15,18,21,24-pentazaspiro[5.20]hexacosane-11-carbonyl]-N-(5-aminopentyl)pyrrolidine-2-carboxamide |
Molecular weight | 1022.34 |
Hydrogen bond acceptor | 12 |
Hydrogen bond donor | 8 |
XlogP | 3.8 |
Synonyms | BDBM50016754 1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-17-isopropyl-13,16,19,22,25-pentaoxo-7,9-dithia-12,15,18,21,24-pentaaza-spiro[5.20]hexacosane-11-carbonyl]-pyrrolidine-2-carboxylic acid (5-amino-pentyl)-amide |
Inchi Key | KLVGOSZZVGDDAI-MGJFLXRESA-N |
Inchi ID | InChI=1S/C51H75N9O9S2/c1-4-69-36-20-18-35(19-21-36)28-37-45(63)56-38(27-34-15-8-5-9-16-34)47(65)59-44(33(2)3)49(67)57-39(29-42(53)61)46(64)58-40(31-70-32-71-51(30-43(62)55-37)22-10-6-11-23-51)50(68)60-26-14-17-41(60)48(66)54-25-13-7-12-24-52/h5,8-9,15-16,18-21,33,37-41,44H,4,6-7,10-14,17,22-32,52H2,1-3H3,(H2,53,61)(H,54,66)(H,55,62)(H,56,63)(H,57,67)(H,58,64)(H,59,65)/t37-,38-,39-,40-,41?,44+/m1/s1 |
PubChem CID | 44351439 |
ChEMBL | CHEMBL409667 |
IUPHAR | N/A |
BindingDB | 50016754 |
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 |
---|---|---|---|---|---|
172354 | Vasopressin V2 receptor | P32307 | AVPR2 | Sus scrofa (Pig) | 370 |
172355 | Vasopressin V2 receptor | Q00788 | Avpr2 | Rattus norvegicus (Rat) | 371 |
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