General Information of the Compound
| Compound ID |
CP0865154
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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-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
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| Structure |
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| Formula |
C76H106N20O19S
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| Molecular Weight |
1635.872
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[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](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C76H106N20O19S/c1-40(97)64-74(113)92-56(33-44-36-83-49-16-8-6-14-47(44)49)71(110)88-52(23-25-60(78)100)67(106)93-59(39-116-31-27-54(86-42(3)99)68(107)87-53(69(108)95-64)24-26-61(79)101)72(111)89-55(32-43-19-21-46(115-5)22-20-43)70(109)90-57(34-45-37-84-50-17-9-7-15-48(45)50)73(112)96-76(4,28-11-12-29-77)75(114)94-51(18-10-13-30-82-41(2)98)66(105)91-58(35-62(80)102)65(104)85-38-63(81)103/h6-9,14-17,19-22,36-37,40,51-59,64,83-84,97H,10-13,18,23-35,38-39,77H2,1-5H3,(H2,78,100)(H2,79,101)(H2,80,102)(H2,81,103)(H,82,98)(H,85,104)(H,86,99)(H,87,107)(H,88,110)(H,89,111)(H,90,109)(H,91,105)(H,92,113)(H,93,106)(H,94,114)(H,95,108)(H,96,112)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,59+,64+,76+/m1/s1
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| InChIKey |
HRYQDHZDJRXLKL-YYXDJDCMSA-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