General Information of the Compound
| Compound ID |
CP0902112
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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-(9,10-dihydroanthracen-9-yl)propanoic acid
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| Structure |
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| Formula |
C78H116N22O16
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| Molecular Weight |
1617.924
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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@@H](CC1c2ccccc2Cc2ccccc21)C(=O)O
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| InChI |
InChI=1S/C78H116N22O16/c1-4-5-21-54(74(113)100-35-16-27-62(100)73(112)96-58(76(115)116)39-50-48-19-8-6-17-45(48)37-46-18-7-9-20-49(46)50)93-71(110)60-25-14-33-98(60)64(103)41-87-65(104)51(22-10-11-30-79)90-69(108)57(38-47-40-84-43-88-47)95-70(109)59(42-101)97-68(107)56(36-44(2)3)94-66(105)52(23-12-31-85-77(80)81)91-72(111)61-26-15-34-99(61)75(114)55(24-13-32-86-78(82)83)92-67(106)53-28-29-63(102)89-53/h6-9,17-20,40,43-44,50-62,101H,4-5,10-16,21-39,41-42,79H2,1-3H3,(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,96,112)(H,97,107)(H,115,116)(H4,80,81,85)(H4,82,83,86)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
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| InChIKey |
HOEQKYCQDHTJOB-GWKLMXKGSA-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