General Information of the Compound
| Compound ID |
CP0509759
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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-[bis(pyridin-2-ylmethyl)amino]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 |
C89H111ClN20O16
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| Molecular Weight |
1752.444
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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](CN(Cc1ccccn1)Cc1ccccn1)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/C89H111ClN20O16/c1-51(2)40-67(79(116)100-66(20-11-14-36-93-52(3)4)87(124)110-39-15-21-75(110)86(123)96-53(5)77(91)114)101-81(118)69(43-57-27-34-63(35-28-57)99-88(92)125)103-82(119)70(44-56-25-32-62(33-26-56)98-78(115)72-46-76(113)108-89(126)107-72)104-85(122)74(50-111)106-84(121)73(49-109(47-64-18-9-12-37-94-64)48-65-19-10-13-38-95-65)105-83(120)71(42-55-23-30-61(90)31-24-55)102-80(117)68(97-54(6)112)45-58-22-29-59-16-7-8-17-60(59)41-58/h7-10,12-13,16-19,22-35,37-38,41,51-53,66-75,93,111H,11,14-15,20-21,36,39-40,42-50H2,1-6H3,(H2,91,114)(H,96,123)(H,97,112)(H,98,115)(H,100,116)(H,101,118)(H,102,117)(H,103,119)(H,104,122)(H,105,120)(H,106,121)(H3,92,99,125)(H2,107,108,113,126)/t53-,66+,67+,68-,69+,70+,71-,72+,73+,74+,75+/m1/s1
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| InChIKey |
HUWJVPHBRVAIDD-NHNNETJNSA-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