General Information of the Compound
| Compound ID |
CP0415052
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| Compound Name |
US10272079, Compound 159
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| Structure |
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| Formula |
C81H106Cl6N12O18S3
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| Molecular Weight |
1844.724
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=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)C(N)=O
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| InChI |
InChI=1S/C81H106Cl6N12O18S3/c1-53(100)78(79(88)104)95-80(105)96-81(17-14-75(101)89-20-26-112-32-35-115-29-23-92-118(106,107)60-11-5-8-54(38-60)66-47-97(2)50-69-63(66)41-57(82)44-72(69)85,18-15-76(102)90-21-27-113-33-36-116-30-24-93-119(108,109)61-12-6-9-55(39-61)67-48-98(3)51-70-64(67)42-58(83)45-73(70)86)19-16-77(103)91-22-28-114-34-37-117-31-25-94-120(110,111)62-13-7-10-56(40-62)68-49-99(4)52-71-65(68)43-59(84)46-74(71)87/h5-13,38-46,53,66-68,78,92-94,100H,14-37,47-52H2,1-4H3,(H2,88,104)(H,89,101)(H,90,102)(H,91,103)(H2,95,96,105)/t53-,66+,67+,68+,78+/m1/s1
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| InChIKey |
GVSLFMSVRNMOPQ-DTGBDDPASA-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