General Information of the Compound
| Compound ID |
CP0467845
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| Compound Name |
US10272079, Compound 130
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| Structure |
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| Formula |
C78H101Cl6N11O16S3
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| Molecular Weight |
1757.646
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| Canonical SMILES |
CNC(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12
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| InChI |
InChI=1S/C78H101Cl6N11O16S3/c1-85-77(99)92-78(17-14-74(96)86-20-26-106-32-35-109-29-23-89-112(100,101)59-11-5-8-53(38-59)65-47-93(2)50-68-62(65)41-56(79)44-71(68)82,18-15-75(97)87-21-27-107-33-36-110-30-24-90-113(102,103)60-12-6-9-54(39-60)66-48-94(3)51-69-63(66)42-57(80)45-72(69)83)19-16-76(98)88-22-28-108-34-37-111-31-25-91-114(104,105)61-13-7-10-55(40-61)67-49-95(4)52-70-64(67)43-58(81)46-73(70)84/h5-13,38-46,65-67,89-91H,14-37,47-52H2,1-4H3,(H,86,96)(H,87,97)(H,88,98)(H2,85,92,99)/t65-,66-,67-/m0/s1
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| InChIKey |
RTVZETHTZARFAO-HAVWHVHFSA-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