General Information of the Compound
| Compound ID |
CP0912316
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| Compound Name |
(S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-N1-((S)-1-((S)-4-amino-1-((S)-1-((S)-1-(1-((1-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-1H-1,2,3-triazol-4-yl)methyl)-1H-1,2,3-triazol-4-yl)-2-phenylethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-1,4-dioxobutan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)succinamide
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| Structure |
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| Formula |
C67H85N21O14
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| Molecular Weight |
1408.55
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)c1cn(Cc2cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)nn2)nn1
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| InChI |
InChI=1S/C67H85N21O14/c1-36(2)24-56(66(102)76-47(14-9-23-73-67(71)72)60(96)78-49(59(70)95)26-39-15-19-43(91)20-16-39)88-33-42(83-86-88)32-87-34-54(84-85-87)48(25-38-10-5-4-6-11-38)77-65(101)55(35-89)82-64(100)53(30-58(69)94)81-62(98)51(28-41-31-74-46-13-8-7-12-45(41)46)79-63(99)52(29-57(68)93)80-61(97)50(75-37(3)90)27-40-17-21-44(92)22-18-40/h4-8,10-13,15-22,31,33-34,36,47-53,55-56,74,89,91-92H,9,14,23-30,32,35H2,1-3H3,(H2,68,93)(H2,69,94)(H2,70,95)(H,75,90)(H,76,102)(H,77,101)(H,78,96)(H,79,99)(H,80,97)(H,81,98)(H,82,100)(H4,71,72,73)/t47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1
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| InChIKey |
DMJZJHRTXXOAMU-JXPKPWKJSA-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