General Information of the Compound
| Compound ID |
CP0446392
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| Compound Name |
US10272079, Compound 17
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| Structure |
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| Formula |
C54H68Cl2N16O8
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| Molecular Weight |
1140.148
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| Canonical SMILES |
NC(N)=Nc1nc(-c2ccc(cc2)N2CCN(CCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCN3CCN(CC3)c3ccc(cc3)-c3nc(N=C(N)N)nc4ccc(Cl)cc34)CC2)c2cc(Cl)ccc2n1
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| InChI |
InChI=1S/C54H68Cl2N16O8/c55-37-5-11-43-41(33-37)45(65-53(63-43)67-51(57)58)35-1-7-39(8-2-35)71-19-15-69(16-20-71)23-27-79-31-29-77-25-13-61-49(75)47(73)48(74)50(76)62-14-26-78-30-32-80-28-24-70-17-21-72(22-18-70)40-9-3-36(4-10-40)46-42-34-38(56)6-12-44(42)64-54(66-46)68-52(59)60/h1-12,33-34,47-48,73-74H,13-32H2,(H,61,75)(H,62,76)(H4,57,58,63,65,67)(H4,59,60,64,66,68)/t47-,48-/m1/s1
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| InChIKey |
XVYCSRBSFUNYSJ-URZIEALYSA-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