General Information of the Compound
| Compound ID |
CP0745710
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| Compound Name |
(S)-2-((3S,6S,9S,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)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-12-(4-guanidinobutyl)-9-methyl-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 |
C78H110N22O18S
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| Molecular Weight |
1675.941
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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)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(=N)N)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/C78H110N22O18S/c1-42(101)65-75(116)96-58(37-48-39-88-51-15-7-6-14-50(48)51)72(113)92-53(23-25-61(81)103)68(109)97-60(41-119-33-27-55(90-43(2)102)69(110)91-54(70(111)99-65)24-26-62(82)104)73(114)93-56(35-44-18-21-49(22-19-44)118-32-30-80)71(112)94-57(36-45-17-20-46-12-4-5-13-47(46)34-45)74(115)100-78(3,28-9-10-29-79)76(117)98-52(16-8-11-31-87-77(85)86)67(108)95-59(38-63(83)105)66(107)89-40-64(84)106/h4-7,12-15,17-22,34,39,42,52-60,65,88,101H,8-11,16,23-33,35-38,40-41,79-80H2,1-3H3,(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H,89,107)(H,90,102)(H,91,110)(H,92,113)(H,93,114)(H,94,112)(H,95,108)(H,96,116)(H,97,109)(H,98,117)(H,99,111)(H,100,115)(H4,85,86,87)/t42-,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,78+/m1/s1
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| InChIKey |
XBTIXFLPHBTZBE-RNJUZYRNSA-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