General Information of the Compound
| Compound ID |
CP0958468
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| Compound Name |
(7R,13S,16S,25S,28S,31S,34R,40S,43S,46S,52S,55S,58R)-52-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-[[(2S)-2-aminopropanoyl]amino]-55-[(1S)-1-hydroxyethyl]-46-(1H-imidazol-5-ylmethyl)-16,31-bis(1H-indol-3-ylmethyl)-28-methyl-8,14,17,20,26,29,32,35,41,44,47,50,53,56-tetradecaoxo-43-propan-2-yl-5,60,65-trithia-9,15,18,21,27,30,33,36,42,45,48,51,54,57-tetradecazahexacyclo[32.29.3.13,62.09,13.021,25.036,40]heptahexaconta-1,3(67),62-triene-58-carboxamide
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| Structure |
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| Formula |
C89H121N23O18S3
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| Molecular Weight |
1897.291
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC1=O
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| InChI |
InChI=1S/C89H121N23O18S3/c1-46(2)73-86(127)104-64(33-56-36-93-45-98-56)79(120)96-37-71(114)101-61(20-11-12-24-90)80(121)109-74(50(6)113)87(128)105-65(82(123)99-48(4)75(92)116)42-131-39-51-28-52-30-53(29-51)41-133-44-67(89(130)112-27-15-23-70(112)85(126)108-73)107-81(122)63(32-55-35-95-60-19-10-8-17-58(55)60)102-77(118)49(5)100-83(124)68-21-13-25-110(68)72(115)38-97-78(119)62(31-54-34-94-59-18-9-7-16-57(54)59)103-84(125)69-22-14-26-111(69)88(129)66(43-132-40-52)106-76(117)47(3)91/h7-10,16-19,28-30,34-36,45-50,61-70,73-74,94-95,113H,11-15,20-27,31-33,37-44,90-91H2,1-6H3,(H2,92,116)(H,93,98)(H,96,120)(H,97,119)(H,99,123)(H,100,124)(H,101,114)(H,102,118)(H,103,125)(H,104,127)(H,105,128)(H,106,117)(H,107,122)(H,108,126)(H,109,121)/t47-,48-,49-,50-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-,74-/m0/s1
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| InChIKey |
KZDTYJIPTBVDDV-OKJYKQJZSA-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