General Information of the Compound
| Compound ID |
CP0903085
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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-(3-tert-butyl-4-hydroxyphenyl)propanoyl]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 |
C75H106N18O21S
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| Molecular Weight |
1627.845
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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](Cc2ccc(O)c(C(C)(C)C)c2)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/C75H106N18O21S/c1-38(94)62-72(112)89-53(33-42-35-81-46-13-9-8-12-44(42)46)69(109)85-47(19-23-57(77)97)64(104)90-55(37-115-29-26-50(83-39(2)95)66(106)84-48(67(107)92-62)20-24-58(78)98)70(110)86-51(31-40-14-17-43(114-7)18-15-40)68(108)87-52(32-41-16-22-56(96)45(30-41)74(3,4)5)71(111)93-75(6,27-10-11-28-76)73(113)91-49(21-25-61(101)102)65(105)88-54(34-59(79)99)63(103)82-36-60(80)100/h8-9,12-18,22,30,35,38,47-55,62,81,94,96H,10-11,19-21,23-29,31-34,36-37,76H2,1-7H3,(H2,77,97)(H2,78,98)(H2,79,99)(H2,80,100)(H,82,103)(H,83,95)(H,84,106)(H,85,109)(H,86,110)(H,87,108)(H,88,105)(H,89,112)(H,90,104)(H,91,113)(H,92,107)(H,93,111)(H,101,102)/t38-,47+,48+,49+,50+,51+,52+,53+,54+,55+,62+,75+/m1/s1
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| InChIKey |
YREPQSWBTGFBFO-DGKUVHPBSA-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