General Information of the Compound
| Compound ID |
CP0380071
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| Compound Name |
US10272079, Compound 78
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| Structure |
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| Formula |
C72H89Cl6N9O16S3
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| Molecular Weight |
1645.47
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CC(O)(CC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)C(=O)NCCOCCOCCNS(=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/C72H89Cl6N9O16S3/c1-85-42-60(57-34-51(73)37-66(76)63(57)45-85)48-7-4-10-54(31-48)104(92,93)82-16-22-101-28-25-98-19-13-79-69(88)40-72(91,71(90)81-15-21-100-27-30-103-24-18-84-106(96,97)56-12-6-9-50(33-56)62-44-87(3)47-65-59(62)36-53(75)39-68(65)78)41-70(89)80-14-20-99-26-29-102-23-17-83-105(94,95)55-11-5-8-49(32-55)61-43-86(2)46-64-58(61)35-52(74)38-67(64)77/h4-12,31-39,60-62,82-84,91H,13-30,40-47H2,1-3H3,(H,79,88)(H,80,89)(H,81,90)/t60-,61-,62-/m0/s1
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| InChIKey |
VWXZKNXLKXONRE-SSWSIRKXSA-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