General Information of the Compound
| Compound ID |
CP0477878
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| Compound Name |
US10272079, Compound 94
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| Structure |
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| Formula |
C87H118Cl6N10O16S3
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| Molecular Weight |
1868.874
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| Canonical SMILES |
CCCCCCCCCCC(=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/C87H118Cl6N10O16S3/c1-5-6-7-8-9-10-11-12-22-86(107)100-87(26-23-83(104)94-29-35-114-41-44-117-38-32-97-120(108,109)68-19-13-16-62(47-68)74-56-101(2)59-77-71(74)50-65(88)53-80(77)91,27-24-84(105)95-30-36-115-42-45-118-39-33-98-121(110,111)69-20-14-17-63(48-69)75-57-102(3)60-78-72(75)51-66(89)54-81(78)92)28-25-85(106)96-31-37-116-43-46-119-40-34-99-122(112,113)70-21-15-18-64(49-70)76-58-103(4)61-79-73(76)52-67(90)55-82(79)93/h13-21,47-55,74-76,97-99H,5-12,22-46,56-61H2,1-4H3,(H,94,104)(H,95,105)(H,96,106)(H,100,107)/t74-,75-,76-/m0/s1
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| InChIKey |
PRZCXKFKBLHTIV-OIXXBWBPSA-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