General Information of the Compound
| Compound ID |
CP0504927
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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-(quinolin-2-ylamino)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 |
C86H106ClN19O16
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| Molecular Weight |
1697.364
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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](CNc1ccc2ccccc2n1)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/C86H106ClN19O16/c1-47(2)38-63(76(112)97-62(18-11-12-36-90-48(3)4)84(120)106-37-13-19-71(106)83(119)92-49(5)74(88)110)98-78(114)65(41-53-25-33-60(34-26-53)95-85(89)121)100-79(115)66(42-52-23-31-59(32-24-52)94-75(111)68-44-73(109)105-86(122)104-68)101-82(118)70(46-107)103-81(117)69(45-91-72-35-28-56-15-9-10-17-61(56)96-72)102-80(116)67(40-51-21-29-58(87)30-22-51)99-77(113)64(93-50(6)108)43-54-20-27-55-14-7-8-16-57(55)39-54/h7-10,14-17,20-35,39,47-49,62-71,90,107H,11-13,18-19,36-38,40-46H2,1-6H3,(H2,88,110)(H,91,96)(H,92,119)(H,93,108)(H,94,111)(H,97,112)(H,98,114)(H,99,113)(H,100,115)(H,101,118)(H,102,116)(H,103,117)(H3,89,95,121)(H2,104,105,109,122)/t49-,62+,63+,64-,65+,66+,67-,68+,69+,70+,71+/m1/s1
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| InChIKey |
BZNKYUBDGGLKBA-SWDQKRQMSA-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