General Information of the Compound
| Compound ID |
CP0857138
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| Compound Name |
(1S,2S)-2-[[1,1-bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxo-propyl]-4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethylamino]-4-oxo-butyl]carbamoyl]cyclohexanecarboxylic acid
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| Structure |
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| Formula |
C82H104Cl6N10O17S3
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| Molecular Weight |
1810.706
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2)C1
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| InChI |
InChI=1S/C82H104Cl6N10O17S3/c1-96-48-68(65-42-57(83)45-74(86)71(65)51-96)54-9-6-12-60(39-54)116(105,106)92-26-32-111-29-23-89-77(99)17-20-82(95-80(102)63-15-4-5-16-64(63)81(103)104,21-18-78(100)90-24-30-112-35-37-114-33-27-93-117(107,108)61-13-7-10-55(40-61)69-49-97(2)52-72-66(69)43-58(84)46-75(72)87)22-19-79(101)91-25-31-113-36-38-115-34-28-94-118(109,110)62-14-8-11-56(41-62)70-50-98(3)53-73-67(70)44-59(85)47-76(73)88/h6-14,39-47,63-64,68-70,92-94H,4-5,15-38,48-53H2,1-3H3,(H,89,99)(H,90,100)(H,91,101)(H,95,102)(H,103,104)/t63-,64-,68-,69-,70-/m0/s1
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| InChIKey |
IAQWSGZBPYWGLX-YFQBHWBUSA-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