General Information of the Compound
| Compound ID |
CP0966242
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| Compound Name |
(S)-2-(2-((S)-2-((S)-2-((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-pentaazacycloicosane-3-carboxamido)-3-(4-(2-aminoethoxy)phenyl)propanamido)-3-(naphthalen-2-yl)propanamido)-2-methylpropanamido)-N1-((S)-4-amino-1-(3-amino-3-oxopropylamino)-1,4-dioxobutan-2-yl)pentanediamide
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| Structure |
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| Formula |
C74H99N19O19S
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| Molecular Weight |
1590.787
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C74H99N19O19S/c1-38(94)62-72(110)89-54(34-44-36-82-47-12-8-7-11-46(44)47)69(107)85-48(19-22-57(76)96)64(102)90-56(37-113-30-26-51(83-39(2)95)66(104)84-49(67(105)92-62)20-23-58(77)97)70(108)86-52(32-40-14-17-45(18-15-40)112-29-27-75)68(106)87-53(33-41-13-16-42-9-5-6-10-43(42)31-41)71(109)93-74(3,4)73(111)91-50(21-24-59(78)98)65(103)88-55(35-61(80)100)63(101)81-28-25-60(79)99/h5-18,31,36,38,48-56,62,82,94H,19-30,32-35,37,75H2,1-4H3,(H2,76,96)(H2,77,97)(H2,78,98)(H2,79,99)(H2,80,100)(H,81,101)(H,83,95)(H,84,104)(H,85,107)(H,86,108)(H,87,106)(H,88,103)(H,89,110)(H,90,102)(H,91,111)(H,92,105)(H,93,109)/t38-,48+,49+,50+,51+,52+,53+,54+,55+,56+,62+/m1/s1
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| InChIKey |
OGFVKSVAWOGQSU-VUFTYKFSSA-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