General Information of the Compound
| Compound ID |
CP0428909
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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)-3-(2'-ethyl-4'-methoxybiphenyl-4-yl)-1-oxopropan-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 |
C74H92N14O19
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| Molecular Weight |
1481.629
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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@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/C74H92N14O19/c1-7-46-32-50(107-6)25-26-52(46)48-23-19-45(20-24-48)31-56(69(101)82-55(65(76)97)29-44-17-21-47(22-18-44)51-16-12-11-13-39(51)2)83-70(102)58(34-62(95)96)84-72(104)59(37-89)86-74(106)64(42(5)91)88-71(103)57(30-43-14-9-8-10-15-43)85-73(105)63(41(4)90)87-60(92)36-78-68(100)54(27-28-61(93)94)81-66(98)40(3)80-67(99)53(75)33-49-35-77-38-79-49/h8-26,32,35,38,40-42,53-59,63-64,89-91H,7,27-31,33-34,36-37,75H2,1-6H3,(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)/t40-,41+,42+,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
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| InChIKey |
MROZIMPGAISMRD-JRYRNFSBSA-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