General Information of the Compound
| Compound ID |
CP0536231
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| Compound Name |
US10272079, Compound 75
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| Structure |
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| Formula |
C134H178Cl10N18O30S5
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| Molecular Weight |
3035.859
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CC(=O)NCCOCCOCCOCCNS(=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/C134H178Cl10N18O30S5/c1-155-80-115(110-70-100(135)75-125(140)120(110)85-155)95-11-6-16-105(65-95)193(168,169)150-26-40-183-50-60-188-55-45-178-35-21-145-130(163)90-160(31-33-161(91-131(164)146-22-36-179-46-56-189-61-51-184-41-27-151-194(170,171)106-17-7-12-96(66-106)116-81-156(2)86-121-111(116)71-101(136)76-126(121)141)92-132(165)147-23-37-180-47-57-190-62-52-185-42-28-152-195(172,173)107-18-8-13-97(67-107)117-82-157(3)87-122-112(117)72-102(137)77-127(122)142)32-34-162(93-133(166)148-24-38-181-48-58-191-63-53-186-43-29-153-196(174,175)108-19-9-14-98(68-108)118-83-158(4)88-123-113(118)73-103(138)78-128(123)143)94-134(167)149-25-39-182-49-59-192-64-54-187-44-30-154-197(176,177)109-20-10-15-99(69-109)119-84-159(5)89-124-114(119)74-104(139)79-129(124)144/h6-20,65-79,115-119,150-154H,21-64,80-94H2,1-5H3,(H,145,163)(H,146,164)(H,147,165)(H,148,166)(H,149,167)/t115-,116-,117-,118-,119-/m0/s1
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| InChIKey |
KWGAZSCLSKRXDB-KDPMWXOTSA-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