General Information of the Compound
| Compound ID |
CP0955488
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-(4-acetamidobutyl)-9-(4-aminobutyl)-3-(4-methoxybenzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)pentanediamide
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| Structure |
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| Formula |
C79H109N19O19S
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| Molecular Weight |
1660.922
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C79H109N19O19S/c1-43(99)67-77(115)94-61(39-50-40-86-53-17-9-8-16-52(50)53)74(112)91-56(26-29-64(82)103)70(108)95-62(42-118-35-31-58(88-45(3)101)71(109)90-57(72(110)97-67)27-30-65(83)104)75(113)92-59(37-46-20-23-51(117-5)24-21-46)73(111)93-60(38-47-19-22-48-14-6-7-15-49(48)36-47)76(114)98-79(4,32-11-12-33-80)78(116)96-54(18-10-13-34-85-44(2)100)69(107)89-55(25-28-63(81)102)68(106)87-41-66(84)105/h6-9,14-17,19-24,36,40,43,54-62,67,86,99H,10-13,18,25-35,37-39,41-42,80H2,1-5H3,(H2,81,102)(H2,82,103)(H2,83,104)(H2,84,105)(H,85,100)(H,87,106)(H,88,101)(H,89,107)(H,90,109)(H,91,112)(H,92,113)(H,93,111)(H,94,115)(H,95,108)(H,96,116)(H,97,110)(H,98,114)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,67+,79+/m1/s1
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| InChIKey |
CIIFCTJMDDNXQH-KUMIWLGSSA-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