General Information of the Compound
| Compound ID |
CP0953911
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| Compound Name |
(S)-N1-((2R,3S,6S,9S,12R,15S,18S,24S,27S,30S)-6-((1H-indol-3-yl)methyl)-24-(4-acetamidobutyl)-33-amino-27-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-30-carbamoyl-2-hydroxy-12-(2-mercaptopropan-2-yl)-15-(4-methoxybenzyl)-21,21-dimethyl-18-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28,33-decaoxo-5,8,11,14,17,20,23,26,29-nonaazatritriacontan-3-yl)-2-((R)-2-acetamido-3-mercapto-3-methylbutanamido)pentanediamide
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| Structure |
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| Formula |
C81H113N19O20S2
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| Molecular Weight |
1737.042
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(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](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)cc1
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| InChI |
InChI=1S/C81H113N19O20S2/c1-41(101)64(98-69(110)54(29-32-61(83)105)92-76(117)65(80(6,7)121)89-43(3)103)75(116)95-58(38-48-40-88-51-20-14-13-19-50(48)51)72(113)91-55(30-33-62(84)106)70(111)99-66(81(8,9)122)77(118)96-56(36-44-23-26-49(120-10)27-24-44)71(112)93-57(37-45-22-25-46-17-11-12-18-47(46)35-45)74(115)100-79(4,5)78(119)97-53(21-15-16-34-87-42(2)102)68(109)94-59(39-63(85)107)73(114)90-52(67(86)108)28-31-60(82)104/h11-14,17-20,22-27,35,40-41,52-59,64-66,88,101,121-122H,15-16,21,28-34,36-39H2,1-10H3,(H2,82,104)(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H,87,102)(H,89,103)(H,90,114)(H,91,113)(H,92,117)(H,93,112)(H,94,109)(H,95,116)(H,96,118)(H,97,119)(H,98,110)(H,99,111)(H,100,115)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,64+,65-,66-/m1/s1
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| InChIKey |
ONEKIBJZOOCECP-HKRJXKALSA-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