General Information of the Compound
| Compound ID |
CP0434987
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| Compound Name |
US10272079, Compound 84
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| Structure |
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| Formula |
C78H101Cl6N9O18S3
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| Molecular Weight |
1761.63
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CC(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/C78H101Cl6N9O18S3/c1-91-48-67(64-42-58(79)45-73(82)70(64)51-91)54-7-4-10-61(37-54)112(97,98)88-16-22-106-28-34-109-31-25-103-19-13-85-76(94)40-57(78(96)87-15-21-105-27-33-111-36-30-108-24-18-90-114(101,102)63-12-6-9-56(39-63)69-50-93(3)53-72-66(69)44-60(81)47-75(72)84)41-77(95)86-14-20-104-26-32-110-35-29-107-23-17-89-113(99,100)62-11-5-8-55(38-62)68-49-92(2)52-71-65(68)43-59(80)46-74(71)83/h4-12,37-39,42-47,57,67-69,88-90H,13-36,40-41,48-53H2,1-3H3,(H,85,94)(H,86,95)(H,87,96)/t67-,68-,69-/m0/s1
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| InChIKey |
OELQKPBWJCRQOJ-AZOUZOSFSA-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