General Information of the Compound
| Compound ID |
CP0903084
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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-(1H-indol-3-yl)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 |
C73H99N19O20S
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| Molecular Weight |
1594.775
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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](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C73H99N19O20S/c1-37(93)61-71(110)88-52(30-40-33-79-45-13-7-5-11-43(40)45)68(107)84-47(19-22-56(75)95)63(102)89-55(36-113-28-25-50(82-38(2)94)65(104)83-48(66(105)91-61)20-23-57(76)96)69(108)85-51(29-39-15-17-42(112-4)18-16-39)67(106)86-53(31-41-34-80-46-14-8-6-12-44(41)46)70(109)92-73(3,26-9-10-27-74)72(111)90-49(21-24-60(99)100)64(103)87-54(32-58(77)97)62(101)81-35-59(78)98/h5-8,11-18,33-34,37,47-55,61,79-80,93H,9-10,19-32,35-36,74H2,1-4H3,(H2,75,95)(H2,76,96)(H2,77,97)(H2,78,98)(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)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61+,73+/m1/s1
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| InChIKey |
NXVGYNVVMGGCKC-IBNYQJFYSA-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