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Name | CHEMBL412732 |
---|---|
Molecular formula | C54H73N9O9S2 |
IUPAC name | N-[[3-(aminomethyl)phenyl]methyl]-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]pyrrolidine-2-carboxamide |
Molecular weight | 1056.35 |
Hydrogen bond acceptor | 12 |
Hydrogen bond donor | 8 |
XlogP | 4.0 |
Synonyms | BDBM50016750 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 3-aminomethyl-benzylamide |
Inchi Key | AURSCOWGFLUUAP-WGIQCNIDSA-N |
Inchi ID | InChI=1S/C54H73N9O9S2/c1-4-72-39-20-18-36(19-21-39)27-40-48(66)59-41(26-35-13-7-5-8-14-35)50(68)62-47(34(2)3)52(70)60-42(28-45(56)64)49(67)61-43(32-73-33-74-54(29-46(65)58-40)22-9-6-10-23-54)53(71)63-24-12-17-44(63)51(69)57-31-38-16-11-15-37(25-38)30-55/h5,7-8,11,13-16,18-21,25,34,40-44,47H,4,6,9-10,12,17,22-24,26-33,55H2,1-3H3,(H2,56,64)(H,57,69)(H,58,65)(H,59,66)(H,60,70)(H,61,67)(H,62,68)/t40-,41-,42-,43-,44?,47+/m1/s1 |
PubChem CID | 44351279 |
ChEMBL | CHEMBL412732 |
IUPHAR | N/A |
BindingDB | 50016750 |
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 |
---|---|---|---|---|---|
14930 | Vasopressin V2 receptor | P32307 | AVPR2 | Sus scrofa (Pig) | 370 |
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