General Information of the Compound
| Compound ID |
CP0544961
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| Compound Name |
6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-[[N'-[(4S)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C58H66F3N9O12S
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| Molecular Weight |
1170.278
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| Canonical SMILES |
OC(=O)C(F)(F)F.CCN(CC)c1ccc2cc(\C=C\c3ccc(c[n+]3CCCCCC(=O)NCCNC(=O)\N=C(\N)NCCC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)C(=O)NCc3ccc(O)cc3)S([O-])(=O)=O)c(=O)oc2c1
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| InChI |
InChI=1S/C56H65N9O10S.C2HF3O2/c1-3-64(4-2)45-26-23-42-35-43(54(70)75-49(42)36-45)24-25-44-27-30-47(76(72,73)74)38-65(44)34-13-7-12-20-50(67)58-32-33-60-56(71)63-55(57)59-31-14-19-48(52(68)61-37-39-21-28-46(66)29-22-39)62-53(69)51(40-15-8-5-9-16-40)41-17-10-6-11-18-41;3-2(4,5)1(6)7/h5-6,8-11,15-18,21-30,35-36,38,48,51H,3-4,7,12-14,19-20,31-34,37H2,1-2H3,(H8-,57,58,59,60,61,62,63,66,67,68,69,71,72,73,74);(H,6,7)/t48-;/m0./s1
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| InChIKey |
QSVYDVARQGCQHA-JDPCMHCLSA-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