General Information of the Compound
| Compound ID |
CP0847856
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| Compound Name |
(3S,6S,9S,12S)-12-((S)-1-((S)-1-amino-1-oxo-5-phenylpentan-2-ylamino)-3-(2'-ethyl-4'-methoxybiphenyl-4-yl)-1-oxopropan-2-ylcarbamoyl)-1-((4S,10S,13R)-13-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-10-(2-carboxyethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclopentadecan-4-yl)-3-(2-fluorobenzyl)-6-((R)-1-hydroxyethyl)-9-(hydroxymethyl)-3-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatetradecan-14-oic acid
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| Structure |
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| Formula |
C70H89FN14O18S2
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| Molecular Weight |
1497.694
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
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| InChI |
InChI=1S/C70H89FN14O18S2/c1-5-41-29-45(103-4)22-23-46(41)42-20-18-40(19-21-42)28-52(64(97)78-49(60(73)93)17-11-14-39-12-7-6-8-13-39)81-65(98)53(31-58(91)92)82-66(99)54(35-86)83-68(101)59(38(2)87)84-69(102)70(3,32-43-15-9-10-16-47(43)71)85-67(100)55-36-105-104-27-26-51(79-61(94)48(72)30-44-33-74-37-76-44)63(96)80-50(24-25-57(89)90)62(95)75-34-56(88)77-55/h6-10,12-13,15-16,18-23,29,33,37-38,48-55,59,86-87H,5,11,14,17,24-28,30-32,34-36,72H2,1-4H3,(H2,73,93)(H,74,76)(H,75,95)(H,77,88)(H,78,97)(H,79,94)(H,80,96)(H,81,98)(H,82,99)(H,83,101)(H,84,102)(H,85,100)(H,89,90)(H,91,92)/t38-,48+,49+,50+,51-,52+,53+,54+,55-,59+,70+/m1/s1
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| InChIKey |
XDGIQCPEDBKPQF-CRPFYVNLSA-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