General Information of the Compound
| Compound ID |
CP0859735
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| Compound Name |
(3S,6S,12S)-1-((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-pentaazacycloicosan-3-yl)-12-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-3-(4-(2-aminoethoxy)benzyl)-9,9-dimethyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C73H96N18O20S
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| Molecular Weight |
1577.744
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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(=O)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/C73H96N18O20S/c1-37(92)61-71(109)87-53(32-43-34-79-46-12-8-7-11-45(43)46)68(106)83-47(19-22-56(75)94)63(101)88-55(36-112-28-25-50(81-38(2)93)65(103)82-48(66(104)90-61)20-23-57(76)95)69(107)84-51(30-39-14-17-44(18-15-39)111-27-26-74)67(105)85-52(31-40-13-16-41-9-5-6-10-42(41)29-40)70(108)91-73(3,4)72(110)89-49(21-24-60(98)99)64(102)86-54(33-58(77)96)62(100)80-35-59(78)97/h5-18,29,34,37,47-55,61,79,92H,19-28,30-33,35-36,74H2,1-4H3,(H2,75,94)(H2,76,95)(H2,77,96)(H2,78,97)(H,80,100)(H,81,93)(H,82,103)(H,83,106)(H,84,107)(H,85,105)(H,86,102)(H,87,109)(H,88,101)(H,89,110)(H,90,104)(H,91,108)(H,98,99)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61+/m1/s1
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| InChIKey |
TUIBDAKMRHWAJO-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