General Information of the Compound
| Compound ID |
CP0962531
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13,25-bis((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-7,16-bis(3-amino-3-oxopropyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-4,19-bis(mercaptomethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-28-(pyridin-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C72H91N19O20S2
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| Molecular Weight |
1606.767
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C72H91N19O20S2/c1-35(92)61(91-65(104)47(18-21-57(74)96)84-70(109)54(33-112)81-36(2)93)72(111)89-52(27-40-31-79-45-12-6-4-10-43(40)45)68(107)82-46(17-20-56(73)95)64(103)90-55(34-113)71(110)86-49(24-37-13-15-41(94)16-14-37)67(106)87-51(26-39-30-78-44-11-5-3-9-42(39)44)69(108)85-50(25-38-8-7-23-77-29-38)66(105)83-48(19-22-60(99)100)63(102)88-53(28-58(75)97)62(101)80-32-59(76)98/h3-16,23,29-31,35,46-55,61,78-79,92,94,112-113H,17-22,24-28,32-34H2,1-2H3,(H2,73,95)(H2,74,96)(H2,75,97)(H2,76,98)(H,80,101)(H,81,93)(H,82,107)(H,83,105)(H,84,109)(H,85,108)(H,86,110)(H,87,106)(H,88,102)(H,89,111)(H,90,103)(H,91,104)(H,99,100)/t35-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,61+/m1/s1
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| InChIKey |
YGLDAPFXHILUIR-QQNBWGMNSA-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