General Information of the Compound
| Compound ID |
CP0428145
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| Compound Name |
(S)-2-((S)-2-((S)-2-((S)-2-(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)acetamido)-6-aminohexanamido)-6-aminohexanamido)-6-palmitamidohexanamido)-6-aminohexanoic acid
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| Structure |
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| Formula |
C99H167N23O21
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| Molecular Weight |
2015.565
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=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(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C99H167N23O21/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-40-82(127)106-48-33-29-39-73(91(135)114-70(87(104)131)36-26-30-45-100)116-92(136)72(38-28-32-47-102)115-90(134)71(37-27-31-46-101)111-84(129)58-109-89(133)74(49-60(2)3)117-93(137)75(50-61(4)5)118-95(139)77(52-65-41-43-67(125)44-42-65)112-85(130)57-108-88(132)63(8)110-98(142)80(59-123)121-96(140)79(54-81(103)126)119-94(138)76(51-62(6)7)120-99(143)86(64(9)124)122-97(141)78(113-83(128)56-105-10)53-66-55-107-69-35-25-24-34-68(66)69/h24-25,34-35,41-44,55,60-64,70-80,86,105,107,123-125H,11-23,26-33,36-40,45-54,56-59,100-102H2,1-10H3,(H2,103,126)(H2,104,131)(H,106,127)(H,108,132)(H,109,133)(H,110,142)(H,111,129)(H,112,130)(H,113,128)(H,114,135)(H,115,134)(H,116,136)(H,117,137)(H,118,139)(H,119,138)(H,120,143)(H,121,140)(H,122,141)/t63-,64+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,86-/m0/s1
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| InChIKey |
ZLPYGSLWTSYVEL-CUSQDGTDSA-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