General Information of the Compound
| Compound ID |
CP0885290
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| Compound Name |
4-(2-(1H-tetrazol-5-yl)acetamido)-N1,N7-bis(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethyl)-4-(3-(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethylamino)-3-oxopropyl)heptanediamide
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| Structure |
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| Formula |
C79H100Cl6N14O16S3
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| Molecular Weight |
1810.67
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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)Cc3nnn[nH]3)c2)C1
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| InChI |
InChI=1S/C79H100Cl6N14O16S3/c1-97-47-65(62-40-56(80)43-71(83)68(62)50-97)53-7-4-10-59(37-53)116(104,105)89-22-28-113-34-31-110-25-19-86-75(100)13-16-79(92-78(103)46-74-93-95-96-94-74,17-14-76(101)87-20-26-111-32-35-114-29-23-90-117(106,107)60-11-5-8-54(38-60)66-48-98(2)51-69-63(66)41-57(81)44-72(69)84)18-15-77(102)88-21-27-112-33-36-115-30-24-91-118(108,109)61-12-6-9-55(39-61)67-49-99(3)52-70-64(67)42-58(82)45-73(70)85/h4-12,37-45,65-67,89-91H,13-36,46-52H2,1-3H3,(H,86,100)(H,87,101)(H,88,102)(H,92,103)(H,93,94,95,96)/t65-,66-,67-/m0/s1
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| InChIKey |
GGBWFGUZSXTKAC-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: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3