General Information of the Compound
| Compound ID |
CP0734658
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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)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2,4-dimethylpentanoyl]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 |
C74H97N17O20S
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| Molecular Weight |
1576.756
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C74H97N17O20S/c1-37(2)33-74(5,73(111)89-50(22-25-61(99)100)65(103)86-55(32-59(77)97)63(101)80-35-60(78)98)91-71(109)53(30-41-14-17-42-10-6-7-11-43(42)28-41)85-68(106)52(29-40-15-18-45(94)19-16-40)84-70(108)56-36-112-27-26-51(81-39(4)93)66(104)82-49(21-24-58(76)96)67(105)90-62(38(3)92)72(110)87-54(31-44-34-79-47-13-9-8-12-46(44)47)69(107)83-48(64(102)88-56)20-23-57(75)95/h6-19,28,34,37-38,48-56,62,79,92,94H,20-27,29-33,35-36H2,1-5H3,(H2,75,95)(H2,76,96)(H2,77,97)(H2,78,98)(H,80,101)(H,81,93)(H,82,104)(H,83,107)(H,84,108)(H,85,106)(H,86,103)(H,87,110)(H,88,102)(H,89,111)(H,90,105)(H,91,109)(H,99,100)/t38-,48+,49+,50+,51+,52+,53+,54+,55+,56+,62+,74+/m1/s1
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| InChIKey |
DXUWFPKQZCREQR-XKGNXMRFSA-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