General Information of the Compound
| Compound ID |
CP0431668
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| Compound Name |
US10272079, Compound 162
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| Structure |
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| Formula |
C79H105Cl6N12O19PS3
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| Molecular Weight |
1866.667
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCCNC(=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)NCP(O)(O)=O)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C79H105Cl6N12O19PS3/c1-95-47-66(63-41-57(80)44-72(83)69(63)50-95)54-8-4-11-60(38-54)118(105,106)91-23-29-114-35-32-111-26-20-86-75(98)14-17-79(94-78(101)90-53-117(102,103)104,18-15-76(99)87-21-27-112-33-36-115-30-24-92-119(107,108)61-12-5-9-55(39-61)67-48-96(2)51-70-64(67)42-58(81)45-73(70)84)16-7-19-88-77(100)89-22-28-113-34-37-116-31-25-93-120(109,110)62-13-6-10-56(40-62)68-49-97(3)52-71-65(68)43-59(82)46-74(71)85/h4-6,8-13,38-46,66-68,91-93H,7,14-37,47-53H2,1-3H3,(H,86,98)(H,87,99)(H2,88,89,100)(H2,90,94,101)(H2,102,103,104)/t66-,67-,68-/m0/s1
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| InChIKey |
UNOMWNDWZDIDQM-NLXGDKCYSA-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: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3