General Information of the Compound
| Compound ID |
CP0425274
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| Compound Name |
US10272079, Compound 58
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| Structure |
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| Formula |
C112H152Cl8N16O24S4
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| Molecular Weight |
2518.428
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CN2CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)CCN(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/C112H152Cl8N16O24S4/c1-129-69-97(93-61-85(113)65-105(117)101(93)73-129)81-9-5-13-89(57-81)161(141,142)125-21-37-153-45-53-157-49-41-149-33-17-121-109(137)77-133-25-27-134(78-110(138)122-18-34-150-42-50-158-54-46-154-38-22-126-162(143,144)90-14-6-10-82(58-90)98-70-130(2)74-102-94(98)62-86(114)66-106(102)118)29-31-136(80-112(140)124-20-36-152-44-52-160-56-48-156-40-24-128-164(147,148)92-16-8-12-84(60-92)100-72-132(4)76-104-96(100)64-88(116)68-108(104)120)32-30-135(28-26-133)79-111(139)123-19-35-151-43-51-159-55-47-155-39-23-127-163(145,146)91-15-7-11-83(59-91)99-71-131(3)75-103-95(99)63-87(115)67-107(103)119/h5-16,57-68,97-100,125-128H,17-56,69-80H2,1-4H3,(H,121,137)(H,122,138)(H,123,139)(H,124,140)/t97-,98-,99-,100-/m0/s1
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| InChIKey |
VJERLKJYSHVINS-ZTYOEKFNSA-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