General Information of the Compound
| Compound ID |
CP0957161
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-1-((3R,6S,9S,12S,15R,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6-(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-15-(hydroxymethyl)-15-methyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-(4-acetamidobutyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C78H109N19O19S
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| Molecular Weight |
1648.911
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@](C)(CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C78H109N19O19S/c1-43(99)65-74(113)92-59(37-50-39-85-53-17-9-8-16-52(50)53)70(109)88-55(25-26-62(81)102)68(107)93-61(41-117-33-27-56(87-45(3)101)72(111)97-78(5,42-98)76(115)95-65)71(110)89-57(35-46-20-23-51(24-21-46)116-32-30-80)69(108)90-58(36-47-19-22-48-14-6-7-15-49(48)34-47)73(112)96-77(4,28-11-12-29-79)75(114)94-54(18-10-13-31-84-44(2)100)67(106)91-60(38-63(82)103)66(105)86-40-64(83)104/h6-9,14-17,19-24,34,39,43,54-61,65,85,98-99H,10-13,18,25-33,35-38,40-42,79-80H2,1-5H3,(H2,81,102)(H2,82,103)(H2,83,104)(H,84,100)(H,86,105)(H,87,101)(H,88,109)(H,89,110)(H,90,108)(H,91,106)(H,92,113)(H,93,107)(H,94,114)(H,95,115)(H,96,112)(H,97,111)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,65+,77+,78-/m1/s1
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| InChIKey |
MFTGVUFOJCBLOD-WUIFKBPBSA-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