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Name | CHEMBL264395 |
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Molecular formula | C45H67N11O8S |
IUPAC name | (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(2S,5R,8S)-5,8-dibenzyl-2-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadec-10-yl]acetyl]amino]-4-methylpentanamide |
Molecular weight | 922.16 |
Hydrogen bond acceptor | 10 |
Hydrogen bond donor | 9 |
XlogP | 1.0 |
Synonyms | BDBM50052515 (S)-2-{2-[(2S,5R,8S)-5,8-Dibenzyl-2-(3-guanidino-propyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14pentaaza-cyclononadec-10-yl]-acetylamino}-4-methyl-pentanoic acid ((S)-1-carbamoyl-3-methylsulfanyl-propyl)-amide |
Inchi Key | NCFCVGUQIMTNNB-XLIVJYPCSA-N |
Inchi ID | InChI=1S/C45H67N11O8S/c1-29(2)25-34(42(62)53-32(40(46)60)20-24-65-3)52-39(59)28-56-23-12-22-49-37(57)18-10-19-38(58)51-33(17-11-21-50-45(47)48)41(61)54-35(26-30-13-6-4-7-14-30)43(63)55-36(44(56)64)27-31-15-8-5-9-16-31/h4-9,13-16,29,32-36H,10-12,17-28H2,1-3H3,(H2,46,60)(H,49,57)(H,51,58)(H,52,59)(H,53,62)(H,54,61)(H,55,63)(H4,47,48,50)/t32-,33-,34-,35+,36-/m0/s1 |
PubChem CID | 44337561 |
ChEMBL | CHEMBL264395 |
IUPHAR | N/A |
BindingDB | 50052515 |
DrugBank | N/A |
Structure | ![]() |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
219731 | Neuromedin-K receptor | P16177 | Tacr3 | Rattus norvegicus (Rat) | 452 |
219729 | Substance-K receptor | P16610 | Tacr2 | Rattus norvegicus (Rat) | 390 |
219730 | Substance-P receptor | P30547 | TACR1 | Cavia porcellus (Guinea pig) | 407 |
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