General Information of the Compound
| Compound ID |
CP0689270
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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-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-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 |
C74H101N19O18S
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| Molecular Weight |
1576.804
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)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/C74H101N19O18S/c1-39(94)62-72(109)89-55(34-45-36-81-48-14-8-7-13-47(45)48)69(106)85-50(22-24-58(77)96)65(102)90-57(38-112-30-26-52(83-40(2)95)66(103)84-51(67(104)92-62)23-25-59(78)97)70(107)86-53(32-41-17-20-46(21-18-41)111-29-28-76)68(105)87-54(33-42-16-19-43-11-5-6-12-44(43)31-42)71(108)93-74(3,4)73(110)91-49(15-9-10-27-75)64(101)88-56(35-60(79)98)63(100)82-37-61(80)99/h5-8,11-14,16-21,31,36,39,49-57,62,81,94H,9-10,15,22-30,32-35,37-38,75-76H2,1-4H3,(H2,77,96)(H2,78,97)(H2,79,98)(H2,80,99)(H,82,100)(H,83,95)(H,84,103)(H,85,106)(H,86,107)(H,87,105)(H,88,101)(H,89,109)(H,90,102)(H,91,110)(H,92,104)(H,93,108)/t39-,49+,50+,51+,52+,53+,54+,55+,56+,57+,62+/m1/s1
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| InChIKey |
KPIGIVLCDBWVLT-BOIMHEIDSA-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