General Information of the Compound
| Compound ID |
CP0434864
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| Compound Name |
US10272079, Compound 161
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| Structure |
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| Formula |
C83H111Cl6N13O19S3
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| Molecular Weight |
1903.792
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCC(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)COCC(O)=O)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C83H111Cl6N13O19S3/c1-100-49-69(66-43-60(84)46-75(87)72(66)52-100)57-10-4-13-63(40-57)122(109,110)96-25-31-118-37-34-115-28-22-93-80(106)90-19-7-16-83(99-78(103)55-121-56-79(104)105,17-8-20-91-81(107)94-23-29-116-35-38-119-32-26-97-123(111,112)64-14-5-11-58(41-64)70-50-101(2)53-73-67(70)44-61(85)47-76(73)88)18-9-21-92-82(108)95-24-30-117-36-39-120-33-27-98-124(113,114)65-15-6-12-59(42-65)71-51-102(3)54-74-68(71)45-62(86)48-77(74)89/h4-6,10-15,40-48,69-71,96-98H,7-9,16-39,49-56H2,1-3H3,(H,99,103)(H,104,105)(H2,90,93,106)(H2,91,94,107)(H2,92,95,108)/t69-,70-,71-/m0/s1
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| InChIKey |
PCEGFHMYYRVHGF-ZVXTYOKUSA-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