General Information of the Compound
| Compound ID |
CP0434873
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| Compound Name |
US10272079, Compound 77
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| Structure |
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| Formula |
C78H105Cl6N13O15S3
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| Molecular Weight |
1773.693
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CCCNC(=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/C78H105Cl6N13O15S3/c1-94-49-67(64-43-58(79)46-73(82)70(64)52-94)55-10-4-13-61(40-55)113(101,102)91-22-31-110-37-34-107-28-19-88-76(98)85-16-7-25-97(26-8-17-86-77(99)89-20-29-108-35-38-111-32-23-92-114(103,104)62-14-5-11-56(41-62)68-50-95(2)53-71-65(68)44-59(80)47-74(71)83)27-9-18-87-78(100)90-21-30-109-36-39-112-33-24-93-115(105,106)63-15-6-12-57(42-63)69-51-96(3)54-72-66(69)45-60(81)48-75(72)84/h4-6,10-15,40-48,67-69,91-93H,7-9,16-39,49-54H2,1-3H3,(H2,85,88,98)(H2,86,89,99)(H2,87,90,100)/t67-,68-,69-/m0/s1
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| InChIKey |
NLPZNOFBIFIODS-AZOUZOSFSA-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