General Information of the Compound
| Compound ID |
CP0957791
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| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S,17S,29R)-8-((1H-indol-3-yl)methyl)-33-amino-14-(aminomethyl)-11-(3-aminopropyl)-17-benzyl-29-carbamoyl-5-(4-hydroxybenzyl)-1-mercapto-3,6,9,12,15,18,21,27-octaoxo-25-oxa-4,7,10,13,16,19,22,28-octaazatritriacontan-2-yl)-2-((S)-2-((2S,3R)-2-((S)-5-amino-2-((R)-2-amino-3-mercaptopropanamido)-5-oxopentanamido)-3-hydroxybutanamido)-3-(1H-indol-3-yl)propanamido)pentanediamide
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| Structure |
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| Formula |
C80H112N22O19S2
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| Molecular Weight |
1750.045
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C80H112N22O19S2/c1-43(103)68(102-74(114)57(25-27-65(86)106)93-70(110)51(84)41-122)80(120)99-61(35-47-38-90-53-17-8-6-15-50(47)53)77(117)95-56(24-26-64(85)105)73(113)101-63(42-123)79(119)97-59(33-45-20-22-48(104)23-21-45)75(115)98-60(34-46-37-89-52-16-7-5-14-49(46)52)76(116)94-55(19-11-29-82)72(112)100-62(36-83)78(118)96-58(32-44-12-3-2-4-13-44)71(111)91-39-66(107)88-30-31-121-40-67(108)92-54(69(87)109)18-9-10-28-81/h2-8,12-17,20-23,37-38,43,51,54-63,68,89-90,103-104,122-123H,9-11,18-19,24-36,39-42,81-84H2,1H3,(H2,85,105)(H2,86,106)(H2,87,109)(H,88,107)(H,91,111)(H,92,108)(H,93,110)(H,94,116)(H,95,117)(H,96,118)(H,97,119)(H,98,115)(H,99,120)(H,100,112)(H,101,113)(H,102,114)/t43-,51+,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,68+/m1/s1
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| InChIKey |
QUMQWRMVNBHXTM-LFGSTNDWSA-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