General Information of the Compound
| Compound ID |
CP0539477
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| Compound Name |
(3S,6S,9S,12S,15S,21S)-21-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)propanamido)-3-((S)-1-((S)-1-amino-3-(2'-methylbiphenyl-4-yl)-1-oxopropan-2-ylamino)-1-oxo-3-(2'-propylbiphenyl-4-yl)propan-2-ylcarbamoyl)-12-benzyl-9,15-bis((R)-1-hydroxyethyl)-6-(hydroxymethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatetracosane-1,24-dioic acid
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| Structure |
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| Formula |
C74H92N14O18
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| Molecular Weight |
1465.63
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| Canonical SMILES |
CCCc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(cc2)-c2ccccc2C)C(N)=O)cc1
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| InChI |
InChI=1S/C74H92N14O18/c1-6-14-47-18-11-13-20-52(47)49-27-23-46(24-28-49)33-56(69(101)82-55(65(76)97)31-45-21-25-48(26-22-45)51-19-12-10-15-40(51)2)83-70(102)58(35-62(95)96)84-72(104)59(38-89)86-74(106)64(43(5)91)88-71(103)57(32-44-16-8-7-9-17-44)85-73(105)63(42(4)90)87-60(92)37-78-68(100)54(29-30-61(93)94)81-66(98)41(3)80-67(99)53(75)34-50-36-77-39-79-50/h7-13,15-28,36,39,41-43,53-59,63-64,89-91H,6,14,29-35,37-38,75H2,1-5H3,(H2,76,97)(H,77,79)(H,78,100)(H,80,99)(H,81,98)(H,82,101)(H,83,102)(H,84,104)(H,85,105)(H,86,106)(H,87,92)(H,88,103)(H,93,94)(H,95,96)/t41-,42+,43+,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
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| InChIKey |
WOMCZZQITXORRC-LCYWNNFESA-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