General Information of the Compound
| Compound ID |
CP0849738
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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-aminophenyl)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 |
C72H98N20O19S
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| Molecular Weight |
1579.764
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(N)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/C72H98N20O19S/c1-36(93)60-70(110)88-51(29-39-32-79-44-12-6-4-10-42(39)44)67(107)84-46(18-21-55(75)95)62(102)89-54(35-112-27-24-49(82-37(2)94)64(104)83-47(65(105)91-60)19-22-56(76)96)68(108)85-50(28-38-14-16-41(74)17-15-38)66(106)86-52(30-40-33-80-45-13-7-5-11-43(40)45)69(109)92-72(3,25-8-9-26-73)71(111)90-48(20-23-59(99)100)63(103)87-53(31-57(77)97)61(101)81-34-58(78)98/h4-7,10-17,32-33,36,46-54,60,79-80,93H,8-9,18-31,34-35,73-74H2,1-3H3,(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)/t36-,46+,47+,48+,49+,50+,51+,52+,53+,54+,60+,72+/m1/s1
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| InChIKey |
ZTXRTGHTKGEDQY-CCSAZDPQSA-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