General Information of the Compound
| Compound ID |
CP0965281
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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-phenoxyphenyl)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 |
C78H101N19O20S
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| Molecular Weight |
1656.846
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(Oc3ccccc3)cc2)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)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/C78H101N19O20S/c1-41(98)66-76(115)93-57(34-44-37-84-50-17-9-7-15-48(44)50)73(112)89-52(23-26-61(80)100)68(107)94-60(40-118-32-29-55(87-42(2)99)70(109)88-53(71(110)96-66)24-27-62(81)101)74(113)90-56(33-43-19-21-47(22-20-43)117-46-13-5-4-6-14-46)72(111)91-58(35-45-38-85-51-18-10-8-16-49(45)51)75(114)97-78(3,30-11-12-31-79)77(116)95-54(25-28-65(104)105)69(108)92-59(36-63(82)102)67(106)86-39-64(83)103/h4-10,13-22,37-38,41,52-60,66,84-85,98H,11-12,23-36,39-40,79H2,1-3H3,(H2,80,100)(H2,81,101)(H2,82,102)(H2,83,103)(H,86,106)(H,87,99)(H,88,109)(H,89,112)(H,90,113)(H,91,111)(H,92,108)(H,93,115)(H,94,107)(H,95,116)(H,96,110)(H,97,114)(H,104,105)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,66+,78+/m1/s1
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| InChIKey |
DEVKHPWGLDDGGT-JHHXQTBCSA-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