General Information of the Compound
| Compound ID |
CP0414901
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C78H124N22O21
|
||||||||||||||||||
| Molecular Weight |
1705.983
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C78H124N22O21/c1-16-41(10)63(77(120)98-56(26-40(8)9)76(119)100-64(46(15)101)78(121)93-53(65(80)108)23-37(2)3)99-61(105)34-84-67(110)43(12)90-68(111)45(14)91-73(116)58(29-49-31-82-36-87-49)94-69(112)44(13)89-59(103)32-83-66(109)42(11)88-60(104)33-85-71(114)57(28-48-30-81-35-86-48)97-75(118)55(25-39(6)7)96-74(117)54(24-38(4)5)95-72(115)52(21-22-62(106)107)92-70(113)51(79)27-47-17-19-50(102)20-18-47/h17-20,30-31,35-46,51-58,63-64,101-102H,16,21-29,32-34,79H2,1-15H3,(H2,80,108)(H,81,86)(H,82,87)(H,83,109)(H,84,110)(H,85,114)(H,88,104)(H,89,103)(H,90,111)(H,91,116)(H,92,113)(H,93,121)(H,94,112)(H,95,115)(H,96,117)(H,97,118)(H,98,120)(H,99,105)(H,100,119)(H,106,107)/t41-,42-,43-,44-,45-,46+,51-,52-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DHQVSWLJWYUJET-OIMILWGFSA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1