General Information of the Compound
| Compound ID |
CP0713271
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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-methoxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-amino-2-methylpentanoyl]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 |
C74H98N18O20S
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| Molecular Weight |
1591.771
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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](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCN)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/C74H98N18O20S/c1-38(93)62-72(110)88-54(33-44-35-80-47-13-8-7-12-46(44)47)69(107)84-48(20-23-57(76)95)64(102)89-56(37-113-29-26-51(82-39(2)94)66(104)83-49(67(105)91-62)21-24-58(77)96)70(108)85-52(31-40-15-18-45(112-4)19-16-40)68(106)86-53(32-41-14-17-42-10-5-6-11-43(42)30-41)71(109)92-74(3,27-9-28-75)73(111)90-50(22-25-61(99)100)65(103)87-55(34-59(78)97)63(101)81-36-60(79)98/h5-8,10-19,30,35,38,48-56,62,80,93H,9,20-29,31-34,36-37,75H2,1-4H3,(H2,76,95)(H2,77,96)(H2,78,97)(H2,79,98)(H,81,101)(H,82,94)(H,83,104)(H,84,107)(H,85,108)(H,86,106)(H,87,103)(H,88,110)(H,89,102)(H,90,111)(H,91,105)(H,92,109)(H,99,100)/t38-,48+,49+,50+,51+,52+,53+,54+,55+,56+,62+,74+/m1/s1
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| InChIKey |
VHHZGQFQCJBRHX-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