General Information of the Compound
| Compound ID |
CP0955509
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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)-3-carbamoyl-18-(4-carbamoylbenzyl)-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 |
C79H108N20O20S2
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| Molecular Weight |
1721.987
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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(C(N)=O)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/C79H108N20O20S2/c1-38(100)61(97-71(114)56(36-60(83)106)95-74(117)62(78(6,7)120)88-40(3)102)73(116)93-54(33-46-37-87-48-19-13-12-18-47(46)48)69(112)89-50(27-28-57(80)103)67(110)98-63(79(8,9)121)75(118)94-52(31-41-21-25-44(26-22-41)64(84)107)68(111)91-53(32-42-23-24-43-16-10-11-17-45(43)30-42)72(115)99-77(4,5)76(119)96-49(20-14-15-29-86-39(2)101)66(109)92-55(35-59(82)105)70(113)90-51(65(85)108)34-58(81)104/h10-13,16-19,21-26,30,37-38,49-56,61-63,87,100,120-121H,14-15,20,27-29,31-36H2,1-9H3,(H2,80,103)(H2,81,104)(H2,82,105)(H2,83,106)(H2,84,107)(H2,85,108)(H,86,101)(H,88,102)(H,89,112)(H,90,113)(H,91,111)(H,92,109)(H,93,116)(H,94,118)(H,95,117)(H,96,119)(H,97,114)(H,98,110)(H,99,115)/t38-,49+,50+,51+,52+,53+,54+,55+,56+,61+,62-,63-/m1/s1
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| InChIKey |
NMWMQCZAWLAWJT-ZQHFJCMPSA-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