General Information of the Compound
| Compound ID |
CP0883789
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| Compound Name |
17-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)-5,5-bis(3-(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethylamino)-3-oxopropyl)-3,8-dioxo-12,15-dioxa-2,4,9-triazaheptadecylphosphonic acid
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| Structure |
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| Formula |
C78H102Cl6N11O19PS3
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| Molecular Weight |
1837.625
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=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)NCP(=O)(O)O)c2)C1
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| InChI |
InChI=1S/C78H102Cl6N11O19PS3/c1-93-46-65(62-40-56(79)43-71(82)68(62)49-93)53-7-4-10-59(37-53)116(103,104)89-22-28-112-34-31-109-25-19-85-74(96)13-16-78(92-77(99)88-52-115(100,101)102,17-14-75(97)86-20-26-110-32-35-113-29-23-90-117(105,106)60-11-5-8-54(38-60)66-47-94(2)50-69-63(66)41-57(80)44-72(69)83)18-15-76(98)87-21-27-111-33-36-114-30-24-91-118(107,108)61-12-6-9-55(39-61)67-48-95(3)51-70-64(67)42-58(81)45-73(70)84/h4-12,37-45,65-67,89-91H,13-36,46-52H2,1-3H3,(H,85,96)(H,86,97)(H,87,98)(H2,88,92,99)(H2,100,101,102)/t65-,66-,67-/m0/s1
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| InChIKey |
YSRNFYPVECPALJ-HAVWHVHFSA-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