General Information of the Compound
| Compound ID |
CP0734522
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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-hydroxybenzyl)-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 |
C77H106N18O20S2
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| Molecular Weight |
1667.935
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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(O)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/C77H106N18O20S2/c1-39(96)61(93-66(107)49(24-27-56(79)99)87-72(113)62(75(3,4)116)85-40(2)97)71(112)90-54(35-45-37-83-48-17-11-10-16-47(45)48)69(110)86-50(25-28-57(80)100)67(108)94-63(76(5,6)117)73(114)91-52(33-41-19-22-46(98)23-20-41)68(109)88-53(34-42-18-21-43-14-8-9-15-44(43)32-42)70(111)95-77(7,30-12-13-31-78)74(115)92-51(26-29-60(103)104)65(106)89-55(36-58(81)101)64(105)84-38-59(82)102/h8-11,14-23,32,37,39,49-55,61-63,83,96,98,116-117H,12-13,24-31,33-36,38,78H2,1-7H3,(H2,79,99)(H2,80,100)(H2,81,101)(H2,82,102)(H,84,105)(H,85,97)(H,86,110)(H,87,113)(H,88,109)(H,89,106)(H,90,112)(H,91,114)(H,92,115)(H,93,107)(H,94,108)(H,95,111)(H,103,104)/t39-,49+,50+,51+,52+,53+,54+,55+,61+,62-,63-,77+/m1/s1
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| InChIKey |
LWFHQTPUPSDRRG-NMAPIIIOSA-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