General Information of the Compound
| Compound ID |
CP0404359
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| Compound Name |
US10272079, Compound 57
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| Structure |
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| Formula |
C78H102Cl6N10O18S3
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| Molecular Weight |
1776.645
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C78H102Cl6N10O18S3/c1-91-46-67(64-40-58(79)43-73(82)70(64)49-91)55-7-4-10-61(37-55)113(98,99)88-16-22-107-28-34-110-31-25-104-19-13-85-76(95)52-94(53-77(96)86-14-20-105-26-32-111-35-29-108-23-17-89-114(100,101)62-11-5-8-56(38-62)68-47-92(2)50-71-65(68)41-59(80)44-74(71)83)54-78(97)87-15-21-106-27-33-112-36-30-109-24-18-90-115(102,103)63-12-6-9-57(39-63)69-48-93(3)51-72-66(69)42-60(81)45-75(72)84/h4-12,37-45,67-69,88-90H,13-36,46-54H2,1-3H3,(H,85,95)(H,86,96)(H,87,97)/t67-,68-,69-/m0/s1
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| InChIKey |
YTTWRATYDRXVHX-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