General Information of the Compound
| Compound ID |
CP0389074
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| Compound Name |
US10272079, Compound 91
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| Structure |
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| Formula |
C95H117Cl7N10O19S3
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| Molecular Weight |
2047.404
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)c2ccc(cc2)-c2ccc(Cl)cc2)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C95H117Cl7N10O19S3/c1-110-60-82(79-54-73(97)57-88(100)85(79)63-110)69-7-4-10-76(51-69)132(117,118)106-30-36-126-42-48-129-45-39-123-33-27-103-91(113)21-24-95(109-94(116)68-15-13-66(14-16-68)67-17-19-72(96)20-18-67,25-22-92(114)104-28-34-124-40-46-130-49-43-127-37-31-107-133(119,120)77-11-5-8-70(52-77)83-61-111(2)64-86-80(83)55-74(98)58-89(86)101)26-23-93(115)105-29-35-125-41-47-131-50-44-128-38-32-108-134(121,122)78-12-6-9-71(53-78)84-62-112(3)65-87-81(84)56-75(99)59-90(87)102/h4-20,51-59,82-84,106-108H,21-50,60-65H2,1-3H3,(H,103,113)(H,104,114)(H,105,115)(H,109,116)/t82-,83-,84-/m0/s1
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| InChIKey |
QNIPEXSSOGBJKI-WIRHYMITSA-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