General Information of the Compound
| Compound ID |
CP0820435
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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)-3-(4-(2-aminoethoxy)benzyl)-9-isobutyl-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-12-(3-ureidopropyl)-2,5,8,11-tetraazatridecanamido)-N1-((S)-1,4-diamino-1,4-dioxobutan-2-yl)succinamide
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| Structure |
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| Formula |
C79H109N21O20S
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| Molecular Weight |
1704.935
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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)(CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(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/C79H109N21O20S/c1-40(2)37-79(5,77(118)98-51(15-10-28-87-78(86)119)67(108)95-59(36-64(84)106)73(114)92-55(66(85)107)35-63(83)105)100-75(116)57(33-44-16-19-45-11-6-7-12-46(45)31-44)94-71(112)56(32-43-17-20-48(21-18-43)120-29-27-80)93-74(115)60-39-121-30-26-54(89-42(4)102)69(110)90-53(23-25-62(82)104)70(111)99-65(41(3)101)76(117)96-58(34-47-38-88-50-14-9-8-13-49(47)50)72(113)91-52(68(109)97-60)22-24-61(81)103/h6-9,11-14,16-21,31,38,40-41,51-60,65,88,101H,10,15,22-30,32-37,39,80H2,1-5H3,(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H2,85,107)(H,89,102)(H,90,110)(H,91,113)(H,92,114)(H,93,115)(H,94,112)(H,95,108)(H,96,117)(H,97,109)(H,98,118)(H,99,111)(H,100,116)(H3,86,87,119)/t41-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,79+/m1/s1
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| InChIKey |
SQDSXVTUXSJZLG-XRHNBONISA-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