General Information of the Compound
| Compound ID |
CP0869761
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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-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-yl)pentanediamide
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| Structure |
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| Formula |
C73H97N19O19S
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| Molecular Weight |
1576.76
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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)NCC(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/C73H97N19O19S/c1-37(93)61-71(109)88-53(32-43-34-80-46-12-8-7-11-45(43)46)68(106)84-47(19-22-56(75)95)63(101)89-55(36-112-28-25-50(82-38(2)94)65(103)83-48(66(104)91-61)20-23-57(76)96)69(107)85-51(30-39-14-17-44(18-15-39)111-27-26-74)67(105)86-52(31-40-13-16-41-9-5-6-10-42(41)29-40)70(108)92-73(3,4)72(110)90-49(21-24-58(77)97)64(102)87-54(33-59(78)98)62(100)81-35-60(79)99/h5-18,29,34,37,47-55,61,80,93H,19-28,30-33,35-36,74H2,1-4H3,(H2,75,95)(H2,76,96)(H2,77,97)(H2,78,98)(H2,79,99)(H,81,100)(H,82,94)(H,83,103)(H,84,106)(H,85,107)(H,86,105)(H,87,102)(H,88,109)(H,89,101)(H,90,110)(H,91,104)(H,92,108)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61+/m1/s1
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| InChIKey |
LZEFLOAJDPZJEH-IQXXSZHYSA-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