General Information of the Compound
| Compound ID |
CP0849735
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| Compound Name |
(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-2-methylpentanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
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| Structure |
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| Formula |
C74H102N20O19S
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| Molecular Weight |
1607.818
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C74H102N20O19S/c1-38(95)62-72(112)90-54(31-42-34-81-47-14-7-5-12-45(42)47)69(109)86-50(21-23-58(76)99)65(105)91-57(37-114-29-25-52(84-40(3)97)66(106)85-51(67(107)93-62)22-24-59(77)100)70(110)87-53(30-41-17-19-44(98)20-18-41)68(108)88-55(32-43-35-82-48-15-8-6-13-46(43)48)71(111)94-74(4,26-11-27-75)73(113)92-49(16-9-10-28-80-39(2)96)64(104)89-56(33-60(78)101)63(103)83-36-61(79)102/h5-8,12-15,17-20,34-35,38,49-57,62,81-82,95,98H,9-11,16,21-33,36-37,75H2,1-4H3,(H2,76,99)(H2,77,100)(H2,78,101)(H2,79,102)(H,80,96)(H,83,103)(H,84,97)(H,85,106)(H,86,109)(H,87,110)(H,88,108)(H,89,104)(H,90,112)(H,91,105)(H,92,113)(H,93,107)(H,94,111)/t38-,49+,50+,51+,52+,53+,54+,55+,56+,57+,62+,74+/m1/s1
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| InChIKey |
KPEFQZBZUNPIDE-NVSPMNPHSA-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