General Information of the Compound
| Compound ID |
CP0510136
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| Compound Name |
US10272079, Compound 89
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| Structure |
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| Formula |
C85H114Cl6N10O19S3
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| Molecular Weight |
1888.817
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| Canonical SMILES |
CCC(=O)NC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12
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| InChI |
InChI=1S/C85H114Cl6N10O19S3/c1-5-81(102)98-85(18-15-82(103)92-21-27-112-33-39-118-42-36-115-30-24-95-121(106,107)66-12-6-9-60(45-66)72-54-99(2)57-75-69(72)48-63(86)51-78(75)89,19-16-83(104)93-22-28-113-34-40-119-43-37-116-31-25-96-122(108,109)67-13-7-10-61(46-67)73-55-100(3)58-76-70(73)49-64(87)52-79(76)90)20-17-84(105)94-23-29-114-35-41-120-44-38-117-32-26-97-123(110,111)68-14-8-11-62(47-68)74-56-101(4)59-77-71(74)50-65(88)53-80(77)91/h6-14,45-53,72-74,95-97H,5,15-44,54-59H2,1-4H3,(H,92,103)(H,93,104)(H,94,105)(H,98,102)/t72-,73-,74-/m0/s1
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| InChIKey |
BTQRDVLXDKFYGH-GSWCZOIBSA-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