General Information of the Compound
| Compound ID |
CP0497999
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| Compound Name |
(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-(pyridin-2-ylmethylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
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| Structure |
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| Formula |
C84H108ClN19O16
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| Molecular Weight |
1675.358
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCNCc1ccccn1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C84H108ClN19O16/c1-47(2)38-63(75(111)96-62(17-10-12-34-89-48(3)4)82(118)104-37-13-18-70(104)81(117)91-49(5)72(86)108)97-78(114)66(41-53-24-31-59(32-25-53)94-83(87)119)99-79(115)67(42-52-22-29-58(30-23-52)93-74(110)68-44-71(107)103-84(120)102-68)100-80(116)69(46-105)101-73(109)61(33-36-88-45-60-16-9-11-35-90-60)95-77(113)65(40-51-20-27-57(85)28-21-51)98-76(112)64(92-50(6)106)43-54-19-26-55-14-7-8-15-56(55)39-54/h7-9,11,14-16,19-32,35,39,47-49,61-70,88-89,105H,10,12-13,17-18,33-34,36-38,40-46H2,1-6H3,(H2,86,108)(H,91,117)(H,92,106)(H,93,110)(H,95,113)(H,96,111)(H,97,114)(H,98,112)(H,99,115)(H,100,116)(H,101,109)(H3,87,94,119)(H2,102,103,107,120)/t49-,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+/m1/s1
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| InChIKey |
SFKVPBKTNBHKQC-LYWHCQMKSA-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