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Name | CHEMBL427638 |
---|---|
Molecular formula | C94H155N31O28S |
IUPAC name | (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid |
Molecular weight | 2199.52 |
Hydrogen bond acceptor | 35 |
Hydrogen bond donor | 36 |
XlogP | -13.9 |
Synonyms | N/A |
Inchi Key | VMPMAZCMQAZHHS-VOFJOIQMSA-N |
Inchi ID | InChI=1S/C94H155N31O28S/c1-48(2)73(122-71(134)42-107-77(137)64(40-69(100)132)119-80(140)60(28-19-36-106-94(103)104)117-87(147)67-39-53-22-10-11-23-54(53)44-125(67)91(151)55(98)45-126)88(148)108-43-72(135)123-74(50(4)129)89(149)109-41-70(133)111-62(31-37-154-6)83(143)113-57(25-13-16-33-96)79(139)114-58(26-14-17-34-97)84(144)124-75(51(5)130)90(150)120-65(46-127)86(146)118-63(38-52-20-8-7-9-21-52)85(145)116-61(29-30-68(99)131)82(142)115-59(27-18-35-105-93(101)102)78(138)110-49(3)76(136)112-56(24-12-15-32-95)81(141)121-66(47-128)92(152)153/h7-11,20-23,48-51,55-67,73-75,126-130H,12-19,24-47,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,137)(H,108,148)(H,109,149)(H,110,138)(H,111,133)(H,112,136)(H,113,143)(H,114,139)(H,115,142)(H,116,145)(H,117,147)(H,118,146)(H,119,140)(H,120,150)(H,121,141)(H,122,134)(H,123,135)(H,124,144)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50+,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1 |
PubChem CID | 24778212 |
ChEMBL | CHEMBL427638 |
IUPHAR | N/A |
BindingDB | N/A |
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 |
---|---|---|---|---|---|
358804 | Neuropeptide S receptor | Q8BZP8 | Npsr1 | Mus musculus (Mouse) | 371 |
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