General Information of the Compound
| Compound ID |
CP0539476
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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'-fluorobiphenyl-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 |
C70H83FN14O18
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| Molecular Weight |
1427.512
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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(F)cc1)C(N)=O
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| InChI |
InChI=1S/C70H83FN14O18/c1-37(77-63(96)49(72)31-48-33-74-36-76-48)62(95)78-50(26-27-57(90)91)64(97)75-34-56(89)84-59(38(2)87)69(102)82-53(29-40-10-6-4-7-11-40)67(100)85-60(39(3)88)70(103)83-55(35-86)68(101)81-54(32-58(92)93)66(99)80-52(30-42-16-18-44(19-17-42)43-12-8-5-9-13-43)65(98)79-51(61(73)94)28-41-14-20-45(21-15-41)46-22-24-47(71)25-23-46/h4-25,33,36-39,49-55,59-60,86-88H,26-32,34-35,72H2,1-3H3,(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)/t37-,38+,39+,49-,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1
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| InChIKey |
YEHDPESOIVCHPY-XACOIUMDSA-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