General Information of the Compound
| Compound ID |
CP0415050
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| Compound Name |
US10272079, Compound 154
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| Structure |
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| Formula |
C81H102Cl6N12O16S3
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| Molecular Weight |
1808.694
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)Cn2ccnc2)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C81H102Cl6N12O16S3/c1-96-48-68(65-42-59(82)45-74(85)71(65)51-96)56-7-4-10-62(39-56)116(104,105)92-23-30-113-36-33-110-27-20-89-77(100)13-16-81(95-80(103)54-99-26-19-88-55-99,17-14-78(101)90-21-28-111-34-37-114-31-24-93-117(106,107)63-11-5-8-57(40-63)69-49-97(2)52-72-66(69)43-60(83)46-75(72)86)18-15-79(102)91-22-29-112-35-38-115-32-25-94-118(108,109)64-12-6-9-58(41-64)70-50-98(3)53-73-67(70)44-61(84)47-76(73)87/h4-12,19,26,39-47,55,68-70,92-94H,13-18,20-25,27-38,48-54H2,1-3H3,(H,89,100)(H,90,101)(H,91,102)(H,95,103)/t68-,69-,70-/m0/s1
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| InChIKey |
MOCULEIQFQDRNG-BQGKCZGUSA-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