General Information of the Compound
| Compound ID |
CP0573928
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| Compound Name |
3-[2-(2-aminoethoxy)ethoxy]-N-[[(1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-18,21,24,30,57,59,62,65,70-nonaoxo-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaen-63-yl]methyl]propanamide
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| Structure |
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| Formula |
C78H98FN15O15S2
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| Molecular Weight |
1568.864
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| Canonical SMILES |
COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCCN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1
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| InChI |
InChI=1S/C78H98FN15O15S2/c1-47-70(98)85-60-38-51-11-7-10-49(33-51)9-5-6-26-109-65-18-25-92-69(65)74(102)88-68(48(2)95)73(101)87-61(37-50-12-15-58(106-4)16-13-50)76(104)93-24-8-21-78(93,3)77(105)81-23-32-111-46-53-34-52(45-110-31-20-67(97)84-63(72(100)83-47)41-82-66(96)19-27-107-29-30-108-28-22-80)35-57(36-53)94-44-56(89-90-94)43-91-42-54(39-62(75(92)103)86-71(60)99)59-40-55(79)14-17-64(59)91/h5-7,10-17,33-36,40,42,44,47-48,60-63,65,68-69,95H,8-9,18-32,37-39,41,43,45-46,80H2,1-4H3,(H,81,105)(H,82,96)(H,83,100)(H,84,97)(H,85,98)(H,86,99)(H,87,101)(H,88,102)/b6-5+/t47-,48-,60+,61+,62+,63+,65+,68+,69+,78+/m1/s1
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| InChIKey |
ZLYZMOOGEULHRL-UNLOAGHFSA-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