General Information of the Compound
| Compound ID |
CP0961752
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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)-16-(3-amino-3-oxopropyl)-22-(4-hydroxybenzyl)-7,10-bis((R)-1-hydroxyethyl)-28-isopentyl-4,19-bis(mercaptomethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C70H95N17O20S2
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| Molecular Weight |
1558.763
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@H](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](CCC(C)C)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)[C@@H](C)O
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| InChI |
InChI=1S/C70H95N17O20S2/c1-33(2)14-19-45(61(98)78-47(21-23-57(95)96)62(99)83-51(27-55(72)93)60(97)76-30-56(73)94)79-65(102)49(25-38-28-74-43-12-8-6-10-41(38)43)82-64(101)48(24-37-15-17-40(91)18-16-37)81-67(104)53(32-109)85-63(100)46(20-22-54(71)92)80-66(103)50(26-39-29-75-44-13-9-7-11-42(39)44)84-69(106)58(34(3)88)87-70(107)59(35(4)89)86-68(105)52(31-108)77-36(5)90/h6-13,15-18,28-29,33-35,45-53,58-59,74-75,88-89,91,108-109H,14,19-27,30-32H2,1-5H3,(H2,71,92)(H2,72,93)(H2,73,94)(H,76,97)(H,77,90)(H,78,98)(H,79,102)(H,80,103)(H,81,104)(H,82,101)(H,83,99)(H,84,106)(H,85,100)(H,86,105)(H,87,107)(H,95,96)/t34-,35-,45+,46+,47+,48+,49+,50+,51+,52+,53+,58+,59+/m1/s1
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| InChIKey |
WTLNDVBCNUJPBR-ITKBPXBPSA-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