General Information of the Compound
| Compound ID |
CP0964645
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| Compound Name |
(2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32,35-trimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone
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| Structure |
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| Formula |
C69H85FN10O12S2
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| Molecular Weight |
1329.629
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| Canonical SMILES |
COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C/CO4)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
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| InChI |
InChI=1S/C69H85FN10O12S2/c1-41-61(82)74-42(2)62(83)75-54-35-46-14-9-13-44(32-46)12-7-8-29-92-57-23-28-79(66(87)56(76-63(54)84)36-49-38-72-53-22-19-50(70)37-52(49)53)60(57)65(86)78-59(43(3)90-5)64(85)77-55(34-45-17-20-51(91-6)21-18-45)67(88)80-27-11-25-69(80,4)68(89)71-26-31-94-40-48-16-10-15-47(33-48)39-93-30-24-58(81)73-41/h7-10,13-22,32-33,37-38,41-43,54-57,59-60,72H,11-12,23-31,34-36,39-40H2,1-6H3,(H,71,89)(H,73,81)(H,74,82)(H,75,83)(H,76,84)(H,77,85)(H,78,86)/b8-7+/t41-,42+,43+,54-,55-,56-,57-,59-,60-,69-/m0/s1
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| InChIKey |
CETIBYSEEVJRNF-KCUILIDKSA-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