General Information of the Compound
| Compound ID |
CP0487224
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| Compound Name |
US10272079, Compound 56
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| Structure |
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| Formula |
C81H99Cl6N9O18S3
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| Molecular Weight |
1795.647
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)c2cc(cc(c2)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)C(=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/C81H99Cl6N9O18S3/c1-94-49-70(67-43-61(82)46-76(85)73(67)52-94)55-7-4-10-64(40-55)115(100,101)91-16-22-109-28-34-112-31-25-106-19-13-88-79(97)58-37-59(80(98)89-14-20-107-26-32-113-35-29-110-23-17-92-116(102,103)65-11-5-8-56(41-65)71-50-95(2)53-74-68(71)44-62(83)47-77(74)86)39-60(38-58)81(99)90-15-21-108-27-33-114-36-30-111-24-18-93-117(104,105)66-12-6-9-57(42-66)72-51-96(3)54-75-69(72)45-63(84)48-78(75)87/h4-12,37-48,70-72,91-93H,13-36,49-54H2,1-3H3,(H,88,97)(H,89,98)(H,90,99)/t70-,71-,72-/m0/s1
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| InChIKey |
XOYHTXQYTNPUCP-YREGAECOSA-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