General Information of the Compound
| Compound ID |
CP0491815
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| Compound Name |
(S)-N-((S)-6-amino-1-((S)-6-amino-1-((S)-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-1-oxo-6-palmitamidohexan-2-ylamino)-1-oxohexan-2-ylamino)-1-oxohexan-2-yl)-1-(2-((S)-2-((S)-2-((S)-2-(2-((S)-2-((S)-2-((S)-4-amino-2-((S)-2-((2S,3R)-2-((S)-2-(6-aminohexanamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxybutanamido)-4-methylpentanamido)-4-oxobutanamido)-3-hydroxypropanamido)propanamido)acetamido)-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido)-4-methylpentanamido)acetyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C107H180N24O22
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| Molecular Weight |
2154.763
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)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)CCCCCN)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C107H180N24O22/c1-10-11-12-13-14-15-16-17-18-19-20-21-23-44-89(136)114-54-35-30-42-78(97(143)121-76(94(113)140)39-27-32-51-109)123-98(144)77(40-28-33-52-110)122-99(145)79(41-29-34-53-111)124-106(152)87-43-36-55-131(87)92(139)64-117-96(142)80(56-66(2)3)125-100(146)81(57-67(4)5)126-102(148)83(59-71-46-48-73(134)49-47-71)120-91(138)63-116-95(141)69(8)118-105(151)86(65-132)129-103(149)85(61-88(112)135)127-101(147)82(58-68(6)7)128-107(153)93(70(9)133)130-104(150)84(119-90(137)45-24-22-31-50-108)60-72-62-115-75-38-26-25-37-74(72)75/h25-26,37-38,46-49,62,66-70,76-87,93,115,132-134H,10-24,27-36,39-45,50-61,63-65,108-111H2,1-9H3,(H2,112,135)(H2,113,140)(H,114,136)(H,116,141)(H,117,142)(H,118,151)(H,119,137)(H,120,138)(H,121,143)(H,122,145)(H,123,144)(H,124,152)(H,125,146)(H,126,148)(H,127,147)(H,128,153)(H,129,149)(H,130,150)/t69-,70+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,93-/m0/s1
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| InChIKey |
SMJGXOJOZWGTDJ-JUOOEUJGSA-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