General Information of the Compound
| Compound ID |
CP0504082
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C109H188N26O22
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| Molecular Weight |
2214.863
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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](CCCCN)NC(=O)[C@H](CCCCN)NC(=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/C109H188N26O22/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-46-91(140)118-56-37-31-45-82(97(145)124-77(95(116)143)40-26-32-51-110)128-100(148)80(43-29-35-54-113)126-98(146)78(41-27-33-52-111)125-99(147)79(42-28-34-53-112)127-101(149)81(44-30-36-55-114)129-102(150)83(57-67(2)3)130-103(151)84(58-68(4)5)131-105(153)86(60-72-47-49-74(138)50-48-72)122-93(142)65-120-96(144)70(8)121-108(156)89(66-136)134-106(154)88(62-90(115)139)132-104(152)85(59-69(6)7)133-109(157)94(71(9)137)135-107(155)87(123-92(141)64-117-10)61-73-63-119-76-39-25-24-38-75(73)76/h24-25,38-39,47-50,63,67-71,77-89,94,117,119,136-138H,11-23,26-37,40-46,51-62,64-66,110-114H2,1-10H3,(H2,115,139)(H2,116,143)(H,118,140)(H,120,144)(H,121,156)(H,122,142)(H,123,141)(H,124,145)(H,125,147)(H,126,146)(H,127,149)(H,128,148)(H,129,150)(H,130,151)(H,131,153)(H,132,152)(H,133,157)(H,134,154)(H,135,155)/t70-,71+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,94-/m0/s1
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| InChIKey |
QGRWAHHXTRLEIO-IFALJCIQSA-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