General Information of the Compound
| Compound ID |
CP0869760
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| Compound Name |
(S)-2-((3S,6S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-(4-acetamidobutyl)-3-(4-methoxybenzyl)-9,9-dimethyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C75H100N18O19S
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| Molecular Weight |
1589.799
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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)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C75H100N18O19S/c1-39(94)63-73(110)89-56(34-46-36-81-49-16-10-9-15-48(46)49)70(107)85-51(24-26-59(76)97)66(103)90-58(38-113-30-28-53(83-41(3)96)67(104)84-52(68(105)92-63)25-27-60(77)98)71(108)86-54(32-42-19-22-47(112-6)23-20-42)69(106)87-55(33-43-18-21-44-13-7-8-14-45(44)31-43)72(109)93-75(4,5)74(111)91-50(17-11-12-29-80-40(2)95)65(102)88-57(35-61(78)99)64(101)82-37-62(79)100/h7-10,13-16,18-23,31,36,39,50-58,63,81,94H,11-12,17,24-30,32-35,37-38H2,1-6H3,(H2,76,97)(H2,77,98)(H2,78,99)(H2,79,100)(H,80,95)(H,82,101)(H,83,96)(H,84,104)(H,85,107)(H,86,108)(H,87,106)(H,88,102)(H,89,110)(H,90,103)(H,91,111)(H,92,105)(H,93,109)/t39-,50+,51+,52+,53+,54+,55+,56+,57+,58+,63+/m1/s1
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| InChIKey |
JODYOFYIDDSENP-PGUUIULWSA-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