General Information of the Compound
| Compound ID |
CP0745703
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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)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-12-(((S)-5-oxopyrrolidine-2-carboxamido)methyl)-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C79H107N21O20S
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| Molecular Weight |
1702.919
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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](CNC(=O)[C@@H]2CCC(=O)N2)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/C79H107N21O20S/c1-41(101)66-77(118)96-57(35-47-37-86-50-13-7-6-12-49(47)50)73(114)92-52(20-23-61(82)103)69(110)97-60(40-121-31-26-54(89-42(2)102)70(111)91-53(71(112)99-66)21-24-62(83)104)75(116)93-55(33-43-15-18-48(19-16-43)120-30-29-81)72(113)94-56(34-44-14-17-45-10-4-5-11-46(45)32-44)76(117)100-79(3,27-8-9-28-80)78(119)98-59(38-87-67(108)51-22-25-65(107)90-51)74(115)95-58(36-63(84)105)68(109)88-39-64(85)106/h4-7,10-19,32,37,41,51-60,66,86,101H,8-9,20-31,33-36,38-40,80-81H2,1-3H3,(H2,82,103)(H2,83,104)(H2,84,105)(H2,85,106)(H,87,108)(H,88,109)(H,89,102)(H,90,107)(H,91,111)(H,92,114)(H,93,116)(H,94,113)(H,95,115)(H,96,118)(H,97,110)(H,98,119)(H,99,112)(H,100,117)/t41-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,66+,79+/m1/s1
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| InChIKey |
LWWPKPKZKOBKFV-KSIMUTONSA-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