General Information of the Compound
| Compound ID |
CP0880615
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| Compound Name |
N,N'-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]propyl]-4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]amino]heptanediamide
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| Structure |
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| Formula |
C85H116Cl6N12O17S3
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| Molecular Weight |
1886.849
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCNCCCC(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)N3CCN(CCOCCO)CC3)cc2)C1
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| InChI |
InChI=1S/C85H116Cl6N12O17S3/c1-99-55-73(70-49-64(86)52-79(89)76(70)58-99)61-11-13-67(14-12-61)121(108,109)95-24-36-117-44-41-114-33-21-92-20-6-17-85(98-84(107)103-29-27-102(28-30-103)31-39-120-40-32-104,18-15-82(105)93-22-34-115-42-45-118-37-25-96-122(110,111)68-9-4-7-62(47-68)74-56-100(2)59-77-71(74)50-65(87)53-80(77)90)19-16-83(106)94-23-35-116-43-46-119-38-26-97-123(112,113)69-10-5-8-63(48-69)75-57-101(3)60-78-72(75)51-66(88)54-81(78)91/h4-5,7-14,47-54,73-75,92,95-97,104H,6,15-46,55-60H2,1-3H3,(H,93,105)(H,94,106)(H,98,107)/t73-,74-,75-/m0/s1
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| InChIKey |
PIMFJSGXDRFBAT-UCBZISERSA-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