General Information of the Compound
| Compound ID |
CP0943237
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| Compound Name |
(S)-2-((S)-1-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-3-(4-(benzyloxy)phenyl)-2-methylpropanoic acid
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| Formula |
C78H118N22O17
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| Molecular Weight |
1635.939
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
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| InChI |
InChI=1S/C78H118N22O17/c1-5-6-19-54(73(113)100-37-16-25-61(100)72(112)97-78(4,75(115)116)40-47-26-28-50(29-27-47)117-44-48-17-8-7-9-18-48)93-70(110)59-23-14-35-98(59)63(103)42-87-64(104)51(20-10-11-32-79)90-68(108)57(39-49-41-84-45-88-49)95-69(109)58(43-101)96-67(107)56(38-46(2)3)94-65(105)52(21-12-33-85-76(80)81)91-71(111)60-24-15-36-99(60)74(114)55(22-13-34-86-77(82)83)92-66(106)53-30-31-62(102)89-53/h7-9,17-18,26-29,41,45-46,51-61,101H,5-6,10-16,19-25,30-40,42-44,79H2,1-4H3,(H,84,88)(H,87,104)(H,89,102)(H,90,108)(H,91,111)(H,92,106)(H,93,110)(H,94,105)(H,95,109)(H,96,107)(H,97,112)(H,115,116)(H4,80,81,85)(H4,82,83,86)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,78-/m0/s1
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| InChIKey |
JCOWJJBYVFZCKK-ACTIEUSLSA-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