General Information of the Compound
| Compound ID |
CP0911880
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| Compound Name |
2-[4,10-bis[2-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethyl]-7-[2-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]acetamide
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| Structure |
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| Formula |
C109H146Cl8N16O23S4
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| Molecular Weight |
2460.348
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CN3CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc([C@@H]5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc([C@@H]5CNCc6c(Cl)cc(Cl)cc65)c4)CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc([C@@H]5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)CC3)c2)C1
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| InChI |
InChI=1S/C109H146Cl8N16O23S4/c1-127-68-96(91-59-83(111)63-103(115)99(91)71-127)79-9-5-13-87(55-79)158(140,141)124-20-36-150-41-40-146-32-16-119-106(134)74-130-24-26-131(75-107(135)120-18-34-148-43-49-155-52-46-152-38-22-125-159(142,143)88-14-6-10-80(56-88)97-69-128(2)72-100-92(97)60-84(112)64-104(100)116)28-30-133(77-109(137)122-17-33-147-42-48-154-51-45-151-37-21-123-157(138,139)86-12-4-8-78(54-86)94-66-118-67-95-90(94)58-82(110)62-102(95)114)31-29-132(27-25-130)76-108(136)121-19-35-149-44-50-156-53-47-153-39-23-126-160(144,145)89-15-7-11-81(57-89)98-70-129(3)73-101-93(98)61-85(113)65-105(101)117/h4-15,54-65,94,96-98,118,123-126H,16-53,66-77H2,1-3H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)/t94-,96-,97-,98-/m0/s1
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| InChIKey |
KOGLLHYHYDZVBQ-GRZDIQFUSA-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