General Information of the Compound
| Compound ID |
CP0955313
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| Compound Name |
(S)-4-(4-((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)piperidine-4-carboxamido)-5-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C77H102N20O21S
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| Molecular Weight |
1675.849
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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)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCNCC2)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/C77H102N20O21S/c1-39(98)64-75(116)93-56(34-45-37-85-48-10-6-5-9-47(45)48)71(112)88-49(17-20-59(79)100)66(107)94-58(38-119-30-23-52(86-40(2)99)68(109)87-50(69(110)96-64)18-21-60(80)101)73(114)90-54(32-41-12-15-46(16-13-41)118-29-26-78)70(111)91-55(33-42-11-14-43-7-3-4-8-44(43)31-42)74(115)97-77(24-27-84-28-25-77)76(117)95-51(19-22-63(104)105)67(108)92-57(36-62(82)103)72(113)89-53(65(83)106)35-61(81)102/h3-16,31,37,39,49-58,64,84-85,98H,17-30,32-36,38,78H2,1-2H3,(H2,79,100)(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,106)(H,86,99)(H,87,109)(H,88,112)(H,89,113)(H,90,114)(H,91,111)(H,92,108)(H,93,116)(H,94,107)(H,95,117)(H,96,110)(H,97,115)(H,104,105)/t39-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+/m1/s1
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| InChIKey |
KYTAYUXMWWNQTM-NHCOXFDJSA-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