General Information of the Compound
| Compound ID |
CP0503550
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-N-[(2S)-1,3-dihydroxy-1-[(2S)-1-hydroxy-1-[2-hydroxy-2-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[2-[(2S)-2-[C-hydroxy-N-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]iminopropan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]carbonimidoyl]pyrrolidin-1-yl]-2-oxoethyl]imino-4-methylpentan-2-yl]imino-4-methylpentan-2-yl]imino-3-(4-hydroxyphenyl)propan-2-yl]iminoethyl]iminopropan-2-yl]iminopropan-2-yl]butanediimidic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
CHEMBL508083
GWTLNSAGYLLGPHAV-NH2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C77H115N21O20
|
||||||||||||||||||
| Molecular Weight |
1654.894
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H115N21O20/c1-37(2)23-50(68(109)84-34-62(105)98-22-14-17-58(98)76(117)93-55(28-46-32-81-36-85-46)69(110)87-42(10)67(108)96-63(40(7)8)65(80)106)90-70(111)51(24-38(3)4)91-72(113)53(26-44-18-20-47(101)21-19-44)89-61(104)33-83-66(107)41(9)86-75(116)57(35-99)95-73(114)56(29-59(79)102)92-71(112)52(25-39(5)6)94-77(118)64(43(11)100)97-74(115)54(88-60(103)30-78)27-45-31-82-49-16-13-12-15-48(45)49/h12-13,15-16,18-21,31-32,36-43,50-58,63-64,82,99-101H,14,17,22-30,33-35,78H2,1-11H3,(H2,79,102)(H2,80,106)(H,81,85)(H,83,107)(H,84,109)(H,86,116)(H,87,110)(H,88,103)(H,89,104)(H,90,111)(H,91,113)(H,92,112)(H,93,117)(H,94,118)(H,95,114)(H,96,108)(H,97,115)/t41-,42-,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QWMBNRVWDTXENF-LJQDGMHUSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01961, Galanin receptor type 1
Protein ID: PT01960, Galanin receptor type 2
Clinical Information about the Compound