General Information of the Compound
| Compound ID |
CP0953902
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| Compound Name |
(S)-4-(1-((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)cyclopropanecarboxamido)-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 |
C75H97N19O21S
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| Molecular Weight |
1632.78
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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)CC2)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/C75H97N19O21S/c1-37(95)62-73(113)90-54(32-43-35-82-46-10-6-5-9-45(43)46)69(109)85-47(17-20-57(77)97)64(104)91-56(36-116-28-23-50(83-38(2)96)66(106)84-48(67(107)93-62)18-21-58(78)98)71(111)87-52(30-39-12-15-44(16-13-39)115-27-26-76)68(108)88-53(31-40-11-14-41-7-3-4-8-42(41)29-40)72(112)94-75(24-25-75)74(114)92-49(19-22-61(101)102)65(105)89-55(34-60(80)100)70(110)86-51(63(81)103)33-59(79)99/h3-16,29,35,37,47-56,62,82,95H,17-28,30-34,36,76H2,1-2H3,(H2,77,97)(H2,78,98)(H2,79,99)(H2,80,100)(H2,81,103)(H,83,96)(H,84,106)(H,85,109)(H,86,110)(H,87,111)(H,88,108)(H,89,105)(H,90,113)(H,91,104)(H,92,114)(H,93,107)(H,94,112)(H,101,102)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,62+/m1/s1
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| InChIKey |
LVKHBAAMDMDCLC-GCOMSUROSA-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