General Information of the Compound
| Compound ID |
CP0431400
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| Compound Name |
US10272079, Compound 83
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| Structure |
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| Formula |
C112H152Cl8N18O22S4
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| Molecular Weight |
2514.444
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)C(=O)CCCCCCCCCCC(=O)N(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C112H152Cl8N18O22S4/c1-133-71-95(91-63-83(113)67-103(117)99(91)75-133)79-17-13-21-87(59-79)161(145,146)129-35-47-157-55-51-153-43-31-125-109(141)121-27-39-137(40-28-122-110(142)126-32-44-154-52-56-158-48-36-130-162(147,148)88-22-14-18-80(60-88)96-72-134(2)76-100-92(96)64-84(114)68-104(100)118)107(139)25-11-9-7-5-6-8-10-12-26-108(140)138(41-29-123-111(143)127-33-45-155-53-57-159-49-37-131-163(149,150)89-23-15-19-81(61-89)97-73-135(3)77-101-93(97)65-85(115)69-105(101)119)42-30-124-112(144)128-34-46-156-54-58-160-50-38-132-164(151,152)90-24-16-20-82(62-90)98-74-136(4)78-102-94(98)66-86(116)70-106(102)120/h13-24,59-70,95-98,129-132H,5-12,25-58,71-78H2,1-4H3,(H2,121,125,141)(H2,122,126,142)(H2,123,127,143)(H2,124,128,144)/t95-,96-,97-,98-/m0/s1
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| InChIKey |
WJHWAAXRBGJMHE-QZESFGMVSA-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: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3