General Information of the Compound
| Compound ID |
CP0877317
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| Compound Name |
(Ammoniotris{methylene-1H-1,2,3-triazole-4,1-diylmethylene-4,1-phenylenecarbonylimino[({4-[(diphenylacetyl)amino]-5-[(4-hydroxybenzyl)amino]-5-oxopentyl}amino)methylylidene]})triammonium tetrakis(trifluoroacetate)
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| Structure |
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| Formula |
C122H121F12N25O20
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| Molecular Weight |
2485.441
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| Canonical SMILES |
N/C(=N/C(=O)c1ccc(Cn2cc(CN(Cc3cn(Cc4ccc(C(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c5ccccc5)c5ccccc5)C(=O)NCc5ccc(O)cc5)cc4)nn3)Cc3cn(Cc4ccc(C(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c5ccccc5)c5ccccc5)C(=O)NCc5ccc(O)cc5)cc4)nn3)nn2)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C114H117N25O12.4C2HF3O2/c115-112(118-61-19-34-97(106(146)121-64-76-43-55-94(140)56-44-76)124-109(149)100(82-22-7-1-8-23-82)83-24-9-2-10-25-83)127-103(143)88-49-37-79(38-50-88)67-137-73-91(130-133-137)70-136(71-92-74-138(134-131-92)68-80-39-51-89(52-40-80)104(144)128-113(116)119-62-20-35-98(107(147)122-65-77-45-57-95(141)58-46-77)125-110(150)101(84-26-11-3-12-27-84)85-28-13-4-14-29-85)72-93-75-139(135-132-93)69-81-41-53-90(54-42-81)105(145)129-114(117)120-63-21-36-99(108(148)123-66-78-47-59-96(142)60-48-78)126-111(151)102(86-30-15-5-16-31-86)87-32-17-6-18-33-87;4*3-2(4,5)1(6)7/h1-18,22-33,37-60,73-75,97-102,140-142H,19-21,34-36,61-72H2,(H,121,146)(H,122,147)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H3,115,118,127,143)(H3,116,119,128,144)(H3,117,120,129,145);4*(H,6,7)/t97-,98-,99-;;;;/m1..../s1
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| InChIKey |
QVYHJQSUSSGIML-FZZYVFKUSA-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