General Information of the Compound
| Compound ID |
CP0917065
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| Compound Name |
triethylammonium 5-(2-(2-(4-(3-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)propyl)phenoxy)acetamido)ethylcarbamoyl)-2-(6-amino-3-iminio-4,5-disulfonato-3H-xanthen-9-yl)benzoate
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| Structure |
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| Formula |
C56H67N13O13S2
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| Molecular Weight |
1194.364
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| Canonical SMILES |
CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
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| InChI |
InChI=1S/C44H37N11O13S2.2C6H15N/c45-30-13-11-26-34(27-12-14-31(46)38(70(63,64)65)36(27)68-35(26)37(30)69(60,61)62)25-10-7-23(19-28(25)43(58)59)42(57)49-16-15-48-33(56)21-67-24-8-5-22(6-9-24)3-1-17-54-40-29(20-50-54)41-51-39(32-4-2-18-66-32)53-55(41)44(47)52-40;2*1-4-7(5-2)6-3/h2,4-14,18-20,45H,1,3,15-17,21,46H2,(H2,47,52)(H,48,56)(H,49,57)(H,58,59)(H,60,61,62)(H,63,64,65);2*4-6H2,1-3H3
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| InChIKey |
PWTOTAUVEIEQAR-UHFFFAOYSA-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