General Information of the Compound
| Compound ID |
CP0509760
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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]-3-(pyridin-2-ylmethylamino)propanoyl]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 |
C83H106ClN19O16
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| Molecular Weight |
1661.331
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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](CNCc1ccccn1)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/C83H106ClN19O16/c1-46(2)36-61(73(109)94-60(17-10-12-33-88-47(3)4)81(117)103-35-13-18-69(103)80(116)90-48(5)71(85)107)95-75(111)63(39-52-24-31-58(32-25-52)93-82(86)118)97-76(112)64(40-51-22-29-57(30-23-51)92-72(108)66-42-70(106)102-83(119)101-66)98-79(115)68(45-104)100-78(114)67(44-87-43-59-16-9-11-34-89-59)99-77(113)65(38-50-20-27-56(84)28-21-50)96-74(110)62(91-49(6)105)41-53-19-26-54-14-7-8-15-55(54)37-53/h7-9,11,14-16,19-32,34,37,46-48,60-69,87-88,104H,10,12-13,17-18,33,35-36,38-45H2,1-6H3,(H2,85,107)(H,90,116)(H,91,105)(H,92,108)(H,94,109)(H,95,111)(H,96,110)(H,97,112)(H,98,115)(H,99,113)(H,100,114)(H3,86,93,118)(H2,101,102,106,119)/t48-,60+,61+,62-,63+,64+,65-,66+,67+,68+,69+/m1/s1
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| InChIKey |
XQFWJABQNPJDKX-CDQGNFNHSA-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