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Name | CHEMBL3954296 |
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Molecular formula | C70H113N23O19S2 |
IUPAC name | (2S)-2-[[2-[2-[2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide |
Molecular weight | 1644.94 |
Hydrogen bond acceptor | 24 |
Hydrogen bond donor | 21 |
XlogP | -4.9 |
Synonyms | N/A |
Inchi Key | DYSWIOPTJQZNBX-USAPKUQSSA-N |
Inchi ID | InChI=1S/C70H113N23O19S2/c1-38(2)25-49(66(107)88-46(60(72)101)18-24-113-9)89-67(108)51(27-43-29-75-36-81-43)86-56(98)31-80-69(110)59(39(3)4)92-61(102)40(5)83-65(106)50(26-42-28-78-45-14-11-10-13-44(42)45)90-64(105)48(16-17-54(71)96)85-58(100)34-112-23-22-111-21-20-76-62(103)47(15-12-19-77-70(73)74)84-55(97)30-79-63(104)53(35-114-37-82-41(6)95)91-68(109)52(33-94)87-57(99)32-93(7)8/h10-11,13-14,28-29,36,38-40,46-53,59,78,94H,12,15-27,30-35,37H2,1-9H3,(H2,71,96)(H2,72,101)(H,75,81)(H,76,103)(H,79,104)(H,80,110)(H,82,95)(H,83,106)(H,84,97)(H,85,100)(H,86,98)(H,87,99)(H,88,107)(H,89,108)(H,90,105)(H,91,109)(H,92,102)(H4,73,74,77)/t40-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1 |
PubChem CID | 134143831 |
ChEMBL | CHEMBL3954296 |
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 |
---|---|---|---|---|---|
548728 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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