General Information of the Compound
| Compound ID |
CP0577841
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| Compound Name |
(2E)-1-[6-[[3-[2-[[4-[3-[8-(1-adamantyl)-2,6-dioxo-1-propyl-7H-purin-3-yl]propylcarbamoyl]benzoyl]amino]ethylamino]-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
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| Structure |
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| Formula |
C66H82N10O12S2
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| Molecular Weight |
1271.574
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| Canonical SMILES |
CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)C(=O)NCCNC(=O)CCNC(=O)CCCCC[N+]2=C(\C=C\C=C\C=C3\N(C)c4ccc(cc4C3(C)C)S(O)(=O)=O)C(C)(C)c3cc(ccc23)S([O-])(=O)=O)c2nc([nH]c2c1=O)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C66H82N10O12S2/c1-7-31-76-61(81)57-58(72-62(71-57)66-39-42-34-43(40-66)36-44(35-42)41-66)75(63(76)82)33-14-27-69-59(79)45-18-20-46(21-19-45)60(80)70-30-29-68-56(78)26-28-67-55(77)17-12-9-13-32-74-52-25-23-48(90(86,87)88)38-50(52)65(4,5)54(74)16-11-8-10-15-53-64(2,3)49-37-47(89(83,84)85)22-24-51(49)73(53)6/h8,10-11,15-16,18-25,37-38,42-44H,7,9,12-14,17,26-36,39-41H2,1-6H3,(H6-,67,68,69,70,71,72,77,78,79,80,81,83,84,85,86,87,88)
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| InChIKey |
PIPPQJACSNUSCZ-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