General Information of the Compound
| Compound ID |
CP0812306
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(2-amino-2-oxoethyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3S,6S,9S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-18-(4-(2-aminoethoxy)benzyl)-3-carbamoyl-22-mercapto-12,12,22-trimethyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
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| Structure |
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| Formula |
C80H112N20O20S2
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| Molecular Weight |
1738.03
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C80H112N20O20S2/c1-40(101)63(98-72(114)58(38-62(85)107)96-75(117)64(79(6,7)121)89-42(3)103)74(116)94-56(35-47-39-88-50-19-13-12-18-49(47)50)70(112)90-52(27-28-59(82)104)68(110)99-65(80(8,9)122)76(118)95-54(33-43-22-25-48(26-23-43)120-31-29-81)69(111)92-55(34-44-21-24-45-16-10-11-17-46(45)32-44)73(115)100-78(4,5)77(119)97-51(20-14-15-30-87-41(2)102)67(109)93-57(37-61(84)106)71(113)91-53(66(86)108)36-60(83)105/h10-13,16-19,21-26,32,39-40,51-58,63-65,88,101,121-122H,14-15,20,27-31,33-38,81H2,1-9H3,(H2,82,104)(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H,87,102)(H,89,103)(H,90,112)(H,91,113)(H,92,111)(H,93,109)(H,94,116)(H,95,118)(H,96,117)(H,97,119)(H,98,114)(H,99,110)(H,100,115)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,63+,64-,65-/m1/s1
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| InChIKey |
FAYPUGOAHHAWLQ-UEJPKYANSA-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