General Information of the Compound
| Compound ID |
CP0420760
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| Compound Name |
US10272079, Compound 69
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| Structure |
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| Formula |
C93H126Cl6N18O18S3
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| Molecular Weight |
2093.058
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CN2CCN(CC2)c2nc(nc(n2)N2CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)CC2)N2CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)CC2)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C93H126Cl6N18O18S3/c1-109-58-79(76-52-70(94)55-85(97)82(76)61-109)67-7-4-10-73(49-67)136(121,122)103-16-34-130-40-46-133-43-37-127-31-13-100-88(118)64-112-19-25-115(26-20-112)91-106-92(116-27-21-113(22-28-116)65-89(119)101-14-32-128-38-44-134-47-41-131-35-17-104-137(123,124)74-11-5-8-68(50-74)80-59-110(2)62-83-77(80)53-71(95)56-86(83)98)108-93(107-91)117-29-23-114(24-30-117)66-90(120)102-15-33-129-39-45-135-48-42-132-36-18-105-138(125,126)75-12-6-9-69(51-75)81-60-111(3)63-84-78(81)54-72(96)57-87(84)99/h4-12,49-57,79-81,103-105H,13-48,58-66H2,1-3H3,(H,100,118)(H,101,119)(H,102,120)/t79-,80-,81-/m0/s1
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| InChIKey |
JZIVLRCVVBXJIZ-DJYPZEJZSA-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
Protein ID: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3