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Name | CHEMBL335054 |
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Molecular formula | C40H66N10O11S |
IUPAC name | (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]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 | 895.087 |
Hydrogen bond acceptor | 14 |
Hydrogen bond donor | 12 |
XlogP | -3.5 |
Synonyms | BDBM50001594 N-(1-{1-[1-({[1-(1-Carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-methyl-propylcarbamoyl]-2-phenyl-ethylcarbamoyl}-2-hydroxy-ethyl)-3-(2,6-diamino-hexanoylamino)-succinamic acid |
Inchi Key | OJDODIHJSWIVJF-ODPDCLKQSA-N |
Inchi ID | InChI=1S/C40H66N10O11S/c1-22(2)17-27(36(57)46-26(34(43)55)14-16-62-5)45-31(52)20-44-40(61)33(23(3)4)50-38(59)28(18-24-11-7-6-8-12-24)48-39(60)30(21-51)49-37(58)29(19-32(53)54)47-35(56)25(42)13-9-10-15-41/h6-8,11-12,22-23,25-30,33,51H,9-10,13-21,41-42H2,1-5H3,(H2,43,55)(H,44,61)(H,45,52)(H,46,57)(H,47,56)(H,48,60)(H,49,58)(H,50,59)(H,53,54)/t25-,26-,27-,28-,29-,30-,33-/m0/s1 |
PubChem CID | 11766241 |
ChEMBL | CHEMBL335054 |
IUPHAR | N/A |
BindingDB | 50001594 |
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 |
---|---|---|---|---|---|
242670 | Neuromedin-K receptor | P16177 | Tacr3 | Rattus norvegicus (Rat) | 452 |
242669 | Substance-K receptor | P16610 | Tacr2 | Rattus norvegicus (Rat) | 390 |
242671 | Substance-P receptor | P30547 | TACR1 | Cavia porcellus (Guinea pig) | 407 |
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