General Information of the Compound
| Compound ID |
CP0529373
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| Compound Name |
US10272079, Compound 121
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| Structure |
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| Formula |
C85H125Cl4N11O15S2
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| Molecular Weight |
1746.943
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| Canonical SMILES |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)NCCOCCOCCNC(=O)N(CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12
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| InChI |
InChI=1S/C85H125Cl4N11O15S2/c1-58(2)11-8-12-59(3)75-19-20-76-68-18-17-62-49-65(21-23-84(62,4)77(68)22-24-85(75,76)5)115-83(104)95-30-38-112-42-41-111-37-29-94-82(103)100(33-25-90-80(101)92-27-35-109-43-45-113-39-31-96-116(105,106)66-15-9-13-60(47-66)71-54-98(6)56-73-69(71)50-63(86)52-78(73)88)34-26-91-81(102)93-28-36-110-44-46-114-40-32-97-117(107,108)67-16-10-14-61(48-67)72-55-99(7)57-74-70(72)51-64(87)53-79(74)89/h9-10,13-17,47-48,50-53,58-59,65,68,71-72,75-77,96-97H,8,11-12,18-46,49,54-57H2,1-7H3,(H,94,103)(H,95,104)(H2,90,92,101)(H2,91,93,102)/t59-,65+,68+,71+,72+,75-,76+,77+,84+,85-/m1/s1
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| InChIKey |
JPGXOBUZORSTGA-QQQONVBYSA-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