General Information of the Compound
| Compound ID |
CP0958975
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| Compound Name |
1-[3,3-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]-4-oxo-pentyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]urea
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| Structure |
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| Formula |
C78H102Cl6N12O16S3
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| Molecular Weight |
1772.661
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| Canonical SMILES |
CC(=O)C(CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
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| InChI |
InChI=1S/C78H102Cl6N12O16S3/c1-53(97)78(14-17-85-75(98)88-20-26-107-32-35-110-29-23-91-113(101,102)60-11-5-8-54(38-60)66-47-94(2)50-69-63(66)41-57(79)44-72(69)82,15-18-86-76(99)89-21-27-108-33-36-111-30-24-92-114(103,104)61-12-6-9-55(39-61)67-48-95(3)51-70-64(67)42-58(80)45-73(70)83)16-19-87-77(100)90-22-28-109-34-37-112-31-25-93-115(105,106)62-13-7-10-56(40-62)68-49-96(4)52-71-65(68)43-59(81)46-74(71)84/h5-13,38-46,66-68,91-93H,14-37,47-52H2,1-4H3,(H2,85,88,98)(H2,86,89,99)(H2,87,90,100)/t66-,67-,68-/m0/s1
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| InChIKey |
URAPCXOBTVOBRK-NLXGDKCYSA-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: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3