General Information of the Compound
| Compound ID |
CP0052033
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid
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| Structure |
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| Formula |
C97H159BrN34O20
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| Molecular Weight |
2201.461
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
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| InChI |
InChI=1S/C97H159BrN34O20/c1-7-8-25-64(85(144)129-97(4,5)92(152)128-70(91(150)151)49-57-33-35-58(98)36-34-57)122-86(145)72-31-20-45-131(72)76(135)52-116-78(137)61(26-13-15-40-100)118-83(142)69(50-59-51-111-54-117-59)126-84(143)71(53-133)127-88(147)74(47-55(2)3)130(6)89(148)66(29-18-43-114-95(107)108)124-87(146)73-32-21-46-132(73)90(149)67(30-19-44-115-96(109)110)123-81(140)65(37-38-75(102)134)121-80(139)62(27-16-41-112-93(103)104)119-79(138)63(28-17-42-113-94(105)106)120-82(141)68(48-56-22-10-9-11-23-56)125-77(136)60(101)24-12-14-39-99/h9-11,22-23,33-36,51,54-55,60-74,133H,7-8,12-21,24-32,37-50,52-53,99-101H2,1-6H3,(H2,102,134)(H,111,117)(H,116,137)(H,118,142)(H,119,138)(H,120,141)(H,121,139)(H,122,145)(H,123,140)(H,124,146)(H,125,136)(H,126,143)(H,127,147)(H,128,152)(H,129,144)(H,150,151)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
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| InChIKey |
KLQZDNWCYDAAMM-MOBVNWGTSA-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: PT05078, Apelin receptor
Protein ID: PT06297, Apelin receptor