General Information of the Compound
| Compound ID |
CP0404354
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| Compound Name |
US10272079, Compound 158
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| Structure |
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| Formula |
C81H107Cl6N11O19S3
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| Molecular Weight |
1847.724
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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)NC(CO)(CO)CO)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C81H107Cl6N11O19S3/c1-96-46-67(64-40-58(82)43-73(85)70(64)49-96)55-7-4-10-61(37-55)118(106,107)91-22-28-115-34-31-112-25-19-88-76(102)13-16-80(94-79(105)95-81(52-99,53-100)54-101,17-14-77(103)89-20-26-113-32-35-116-29-23-92-119(108,109)62-11-5-8-56(38-62)68-47-97(2)50-71-65(68)41-59(83)44-74(71)86)18-15-78(104)90-21-27-114-33-36-117-30-24-93-120(110,111)63-12-6-9-57(39-63)69-48-98(3)51-72-66(69)42-60(84)45-75(72)87/h4-12,37-45,67-69,91-93,99-101H,13-36,46-54H2,1-3H3,(H,88,102)(H,89,103)(H,90,104)(H2,94,95,105)/t67-,68-,69-/m0/s1
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| InChIKey |
NEQFZYJOOCCKJH-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