General Information of the Compound
| Compound ID |
CP0437727
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]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 |
C104H174N30O22
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| Molecular Weight |
2196.724
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)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(=O)N[C@@H](CCCN=C(N)N)C(N)=O
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| InChI |
InChI=1S/C104H174N30O22/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-39-83(139)114-44-27-26-34-71(91(146)124-70(88(106)143)35-28-45-115-102(107)108)125-92(147)72(36-29-46-116-103(109)110)126-93(148)73(37-30-47-117-104(111)112)127-100(155)81-38-31-48-134(81)86(142)58-120-90(145)74(49-60(2)3)128-94(149)75(50-61(4)5)129-96(151)77(52-65-40-42-67(137)43-41-65)122-85(141)57-119-89(144)63(8)121-99(154)80(59-135)132-97(152)79(54-82(105)138)130-95(150)76(51-62(6)7)131-101(156)87(64(9)136)133-98(153)78(123-84(140)56-113-10)53-66-55-118-69-33-25-24-32-68(66)69/h24-25,32-33,40-43,55,60-64,70-81,87,113,118,135-137H,11-23,26-31,34-39,44-54,56-59H2,1-10H3,(H2,105,138)(H2,106,143)(H,114,139)(H,119,144)(H,120,145)(H,121,154)(H,122,141)(H,123,140)(H,124,146)(H,125,147)(H,126,148)(H,127,155)(H,128,149)(H,129,151)(H,130,150)(H,131,156)(H,132,152)(H,133,153)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t63-,64+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-/m0/s1
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| InChIKey |
XKPQNKQIAFRTGO-OYSBIVGRSA-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