General Information of the Compound
| Compound ID |
CP0539475
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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'-methoxybiphenyl-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 |
C71H86N14O19
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| Molecular Weight |
1439.548
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| Canonical SMILES |
COc1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)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(N)=O)cc1
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| InChI |
InChI=1S/C71H86N14O19/c1-38(77-64(96)50(72)32-48-34-74-37-76-48)63(95)78-51(27-28-58(90)91)65(97)75-35-57(89)84-60(39(2)87)70(102)82-54(30-41-11-7-5-8-12-41)68(100)85-61(40(3)88)71(103)83-56(36-86)69(101)81-55(33-59(92)93)67(99)80-53(31-43-17-19-45(20-18-43)44-13-9-6-10-14-44)66(98)79-52(62(73)94)29-42-15-21-46(22-16-42)47-23-25-49(104-4)26-24-47/h5-26,34,37-40,50-56,60-61,86-88H,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)/t38-,39+,40+,50-,51-,52-,53-,54-,55-,56-,60-,61-/m0/s1
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| InChIKey |
HYIDRRGLPMUBBO-DOHASUEJSA-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