General Information of the Compound
| Compound ID |
CP0504084
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| Compound Name |
(S)-1-(2-((S)-2-((S)-2-((S)-2-(2-((S)-2-((S)-2-((S)-2-((S)-2-((2S,3R)-2-((S)-3-(1H-indol-3-yl)-2-(2-(methylamino)acetamido)propanamido)-3-hydroxybutanamido)-4-methylpentanamido)-4-amino-4-oxobutanamido)-3-hydroxypropanamido)propanamido)acetamido)-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido)-4-methylpentanamido)acetyl)-N-((S)-1-((S)-1-((S)-1-amino-1-oxo-6-palmitamidohexan-2-ylamino)-1-oxopropan-2-ylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C95H150N22O21
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| Molecular Weight |
1936.378
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)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)CNC)[C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C95H150N22O21/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-34-78(122)100-39-28-27-32-67(83(97)126)109-85(128)59(9)106-87(130)73(46-63-49-99-54-104-63)113-94(137)76-33-29-40-117(76)81(125)52-103-86(129)68(41-55(2)3)110-88(131)69(42-56(4)5)111-90(133)71(44-61-35-37-64(120)38-36-61)107-80(124)51-102-84(127)58(8)105-93(136)75(53-118)115-91(134)74(47-77(96)121)112-89(132)70(43-57(6)7)114-95(138)82(60(10)119)116-92(135)72(108-79(123)50-98-11)45-62-48-101-66-31-26-25-30-65(62)66/h25-26,30-31,35-38,48-49,54-60,67-76,82,98,101,118-120H,12-24,27-29,32-34,39-47,50-53H2,1-11H3,(H2,96,121)(H2,97,126)(H,99,104)(H,100,122)(H,102,127)(H,103,129)(H,105,136)(H,106,130)(H,107,124)(H,108,123)(H,109,128)(H,110,131)(H,111,133)(H,112,132)(H,113,137)(H,114,138)(H,115,134)(H,116,135)/t58-,59-,60+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-/m0/s1
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| InChIKey |
KIBFTRZSIFTOGK-OOFOAJPUSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01961, Galanin receptor type 1
Protein ID: PT01960, Galanin receptor type 2