General Information of the Compound
| Compound ID |
CP0415049
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| Compound Name |
US10272079, Compound 142
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| Structure |
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| Formula |
C84H113Cl6N11O21S3
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| Molecular Weight |
1921.803
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| Canonical SMILES |
CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12
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| InChI |
InChI=1S/C84H113Cl6N11O21S3/c1-98-47-67(64-41-58(85)44-73(88)70(64)50-98)55-8-5-11-61(38-55)123(111,112)94-23-29-120-35-32-117-26-20-91-78(105)14-17-84(97-83(110)101(4)53-76(103)81(108)82(109)77(104)54-102,18-15-79(106)92-21-27-118-33-36-121-30-24-95-124(113,114)62-12-6-9-56(39-62)68-48-99(2)51-71-65(68)42-59(86)45-74(71)89)19-16-80(107)93-22-28-119-34-37-122-31-25-96-125(115,116)63-13-7-10-57(40-63)69-49-100(3)52-72-66(69)43-60(87)46-75(72)90/h5-13,38-46,67-69,76-77,81-82,94-96,102-104,108-109H,14-37,47-54H2,1-4H3,(H,91,105)(H,92,106)(H,93,107)(H,97,110)/t67-,68-,69-,76-,77+,81+,82+/m0/s1
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| InChIKey |
YILRXDDYBARNBH-MPNFEHKJSA-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