General Information of the Compound
| Compound ID |
CP0900164
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| Compound Name |
3-[2-[2-[2-[[3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methyl-amino]propyl]amino]propyl]-1-methyl-urea
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| Structure |
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| Formula |
C77H102Cl6N12O15S3
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| Molecular Weight |
1744.651
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)N(C)CCCN(CCCN(C)C(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
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| InChI |
InChI=1S/C77H102Cl6N12O15S3/c1-90-48-66(63-42-57(78)45-72(81)69(63)51-90)54-11-6-14-60(39-54)111(99,100)87-20-30-108-36-33-105-27-17-84-75(96)93(4)23-9-25-95(77(98)86-19-29-107-35-38-110-32-22-89-113(103,104)62-16-8-13-56(41-62)68-50-92(3)53-71-65(68)44-59(80)47-74(71)83)26-10-24-94(5)76(97)85-18-28-106-34-37-109-31-21-88-112(101,102)61-15-7-12-55(40-61)67-49-91(2)52-70-64(67)43-58(79)46-73(70)82/h6-8,11-16,39-47,66-68,87-89H,9-10,17-38,48-53H2,1-5H3,(H,84,96)(H,85,97)(H,86,98)/t66-,67+,68-/m0/s1
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| InChIKey |
LRGBKSUNUYVGHC-DOFIMEDASA-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