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Name | CHEMBL3953851 |
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Molecular formula | C72H117N25O17S2 |
IUPAC name | (2S)-2-[[(2S)-2-[[2-[4-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]ethyl]piperazin-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]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 | 1669.01 |
Hydrogen bond acceptor | 24 |
Hydrogen bond donor | 21 |
XlogP | -4.7 |
Synonyms | N/A |
Inchi Key | ATIYYLIQDCZYJR-MFMXZXEPSA-N |
Inchi ID | InChI=1S/C72H117N25O17S2/c1-40(2)27-51(68(111)89-48(62(74)105)18-26-115-9)91-69(112)53(29-45-31-77-38-83-45)87-58(102)33-82-71(114)61(41(3)4)94-63(106)42(5)85-67(110)52(28-44-30-80-47-14-11-10-13-46(44)47)92-66(109)50(16-17-56(73)100)90-65(108)49(15-12-19-79-72(75)76)86-60(104)35-97-24-22-96(23-25-97)21-20-78-57(101)32-81-64(107)55(37-116-39-84-43(6)99)93-70(113)54(36-98)88-59(103)34-95(7)8/h10-11,13-14,30-31,38,40-42,48-55,61,80,98H,12,15-29,32-37,39H2,1-9H3,(H2,73,100)(H2,74,105)(H,77,83)(H,78,101)(H,81,107)(H,82,114)(H,84,99)(H,85,110)(H,86,104)(H,87,102)(H,88,103)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,113)(H,94,106)(H4,75,76,79)/t42-,48-,49-,50-,51-,52-,53-,54-,55-,61-/m0/s1 |
PubChem CID | 134145096 |
ChEMBL | CHEMBL3953851 |
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 |
---|---|---|---|---|---|
548037 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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