General Information of the Compound
| Compound ID |
CP0498640
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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-(4'-methylbiphenyl-4-yl)-1-oxopropan-2-ylamino)-3-(biphenyl-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 |
C71H86N14O18
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| Molecular Weight |
1423.549
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(C)cc1)C(N)=O
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| InChI |
InChI=1S/C71H86N14O18/c1-38-15-21-46(22-16-38)48-25-17-43(18-26-48)29-52(62(73)94)79-66(98)53(31-44-19-23-47(24-20-44)45-13-9-6-10-14-45)80-67(99)55(33-59(92)93)81-69(101)56(36-86)83-71(103)61(41(4)88)85-68(100)54(30-42-11-7-5-8-12-42)82-70(102)60(40(3)87)84-57(89)35-75-65(97)51(27-28-58(90)91)78-63(95)39(2)77-64(96)50(72)32-49-34-74-37-76-49/h5-26,34,37,39-41,50-56,60-61,86-88H,27-33,35-36,72H2,1-4H3,(H2,73,94)(H,74,76)(H,75,97)(H,77,96)(H,78,95)(H,79,98)(H,80,99)(H,81,101)(H,82,102)(H,83,103)(H,84,89)(H,85,100)(H,90,91)(H,92,93)/t39-,40+,41+,50-,51-,52-,53-,54-,55-,56-,60-,61-/m0/s1
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| InChIKey |
XONXEJKAPVKZBV-SYYOUJMXSA-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