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Name | CHEMBL131872 |
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Molecular formula | C42H68N10O11S |
IUPAC name | (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid |
Molecular weight | 921.125 |
Hydrogen bond acceptor | 14 |
Hydrogen bond donor | 11 |
XlogP | -3.1 |
Synonyms | GR 64349 (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]- NCGC00167319-01 AC1NSK2B GR64349 [ Show all ] |
Inchi Key | HVUNRXRFMQDMBO-BPZYSUIOSA-N |
Inchi ID | InChI=1S/C42H68N10O11S/c1-23(2)19-32(40(61)46-27(35(45)56)15-18-64-5)52-17-14-28(42(52)63)47-41(62)34(24(3)4)51-38(59)29(20-25-11-7-6-8-12-25)49-39(60)31(22-53)50-37(58)30(21-33(54)55)48-36(57)26(44)13-9-10-16-43/h6-8,11-12,23-24,26-32,34,53H,9-10,13-22,43-44H2,1-5H3,(H2,45,56)(H,46,61)(H,47,62)(H,48,57)(H,49,60)(H,50,58)(H,51,59)(H,54,55)/t26-,27-,28?,29-,30-,31-,32-,34-/m0/s1 |
PubChem CID | 5311135 |
ChEMBL | CHEMBL131872 |
IUPHAR | N/A |
BindingDB | 50001593 |
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 |
---|---|---|---|---|---|
125283 | Neuromedin-K receptor | P16177 | Tacr3 | Rattus norvegicus (Rat) | 452 |
125282 | Substance-K receptor | P16610 | Tacr2 | Rattus norvegicus (Rat) | 390 |
125284 | Substance-P receptor | P30547 | TACR1 | Cavia porcellus (Guinea pig) | 407 |
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