General Information of the Compound
| Compound ID |
CP0432134
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| Compound Name |
US10272079, Compound 61
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| Structure |
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| Formula |
C78H101Cl6N9O19S3
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| Molecular Weight |
1777.629
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CC(O)(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C78H101Cl6N9O19S3/c1-91-48-66(63-40-57(79)43-72(82)69(63)51-91)54-7-4-10-60(37-54)113(98,99)88-16-22-107-28-34-110-31-25-104-19-13-85-75(94)46-78(97,77(96)87-15-21-106-27-33-112-36-30-109-24-18-90-115(102,103)62-12-6-9-56(39-62)68-50-93(3)53-71-65(68)42-59(81)45-74(71)84)47-76(95)86-14-20-105-26-32-111-35-29-108-23-17-89-114(100,101)61-11-5-8-55(38-61)67-49-92(2)52-70-64(67)41-58(80)44-73(70)83/h4-12,37-45,66-68,88-90,97H,13-36,46-53H2,1-3H3,(H,85,94)(H,86,95)(H,87,96)/t66-,67-,68-/m0/s1
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| InChIKey |
RHBHZMXQVQNXBK-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: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3