General Information of the Compound
| Compound ID |
CP0849737
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| Compound Name |
(4S)-4-[[(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)-2,2-dimethyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C77H104N18O20S
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| Molecular Weight |
1633.852
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CCSC2(C)C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C77H104N18O20S/c1-40(96)63-73(112)90-56(36-46-38-83-49-16-10-9-15-48(46)49)71(110)87-51(24-27-59(80)99)69(108)94-64(76(3,4)116-32-29-53(85-41(2)97)67(106)86-50(68(107)93-63)23-26-58(79)98)74(113)91-54(34-42-18-21-47(115-6)22-19-42)70(109)88-55(35-43-17-20-44-13-7-8-14-45(44)33-43)72(111)95-77(5,30-11-12-31-78)75(114)92-52(25-28-62(102)103)66(105)89-57(37-60(81)100)65(104)84-39-61(82)101/h7-10,13-22,33,38,40,50-57,63-64,83,96H,11-12,23-32,34-37,39,78H2,1-6H3,(H2,79,98)(H2,80,99)(H2,81,100)(H2,82,101)(H,84,104)(H,85,97)(H,86,106)(H,87,110)(H,88,109)(H,89,105)(H,90,112)(H,91,113)(H,92,114)(H,93,107)(H,94,108)(H,95,111)(H,102,103)/t40-,50+,51+,52+,53+,54+,55+,56+,57+,63+,64-,77+/m1/s1
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| InChIKey |
ASXBJFZEZRPNHQ-YQDKGJFJSA-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