General Information of the Compound
| Compound ID |
CP0440489
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| Compound Name |
US10272079, Compound 143
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| Structure |
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| Formula |
C83H111Cl6N11O21S3
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| Molecular Weight |
1907.776
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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[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C83H111Cl6N11O21S3/c1-98-47-66(63-40-57(84)43-72(87)69(63)50-98)54-7-4-10-60(37-54)122(110,111)94-22-28-119-34-31-116-25-19-90-77(104)13-16-83(97-82(109)93-46-75(102)80(107)81(108)76(103)53-101,17-14-78(105)91-20-26-117-32-35-120-29-23-95-123(112,113)61-11-5-8-55(38-61)67-48-99(2)51-70-64(67)41-58(85)44-73(70)88)18-15-79(106)92-21-27-118-33-36-121-30-24-96-124(114,115)62-12-6-9-56(39-62)68-49-100(3)52-71-65(68)42-59(86)45-74(71)89/h4-12,37-45,66-68,75-76,80-81,94-96,101-103,107-108H,13-36,46-53H2,1-3H3,(H,90,104)(H,91,105)(H,92,106)(H2,93,97,109)/t66-,67-,68-,75-,76+,80+,81+/m0/s1
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| InChIKey |
MBBHFKPMGSMTNM-JTFILVBRSA-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