General Information of the Compound
| Compound ID |
CP0703813
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13-((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-7,16-bis(3-amino-3-oxopropyl)-28-(4-aminobutyl)-22-(4-(2-aminoethoxy)benzyl)-10-((R)-1-hydroxyethyl)-4,19-bis(2-mercaptopropan-2-yl)-28-methyl-25-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C79H111N19O20S2
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| Molecular Weight |
1711.004
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C79H111N19O20S2/c1-41(99)63(96-68(109)51(24-27-58(82)101)90-74(115)64(77(3,4)119)88-42(2)100)73(114)93-56(37-47-39-86-50-17-11-10-16-49(47)50)71(112)89-52(25-28-59(83)102)69(110)97-65(78(5,6)120)75(116)94-54(35-43-19-22-48(23-20-43)118-33-32-81)70(111)91-55(36-44-18-21-45-14-8-9-15-46(45)34-44)72(113)98-79(7,30-12-13-31-80)76(117)95-53(26-29-62(105)106)67(108)92-57(38-60(84)103)66(107)87-40-61(85)104/h8-11,14-23,34,39,41,51-57,63-65,86,99,119-120H,12-13,24-33,35-38,40,80-81H2,1-7H3,(H2,82,101)(H2,83,102)(H2,84,103)(H2,85,104)(H,87,107)(H,88,100)(H,89,112)(H,90,115)(H,91,111)(H,92,108)(H,93,114)(H,94,116)(H,95,117)(H,96,109)(H,97,110)(H,98,113)(H,105,106)/t41-,51+,52+,53+,54+,55+,56+,57+,63+,64-,65-,79+/m1/s1
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| InChIKey |
PPGWQXMYJWDRCX-XYUIJCRBSA-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