General Information of the Compound
| Compound ID |
CP0497758
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| Compound Name |
US10272079, Compound 85
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| Structure |
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| Formula |
C102H132Cl8N14O22S4
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| Molecular Weight |
2318.146
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CN(CCOCCOCCN(CC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CC(=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/C102H132Cl8N14O22S4/c1-119-59-87(83-51-75(103)55-95(107)91(83)63-119)71-9-5-13-79(47-71)147(129,130)115-21-31-141-41-37-137-27-17-111-99(125)67-123(68-100(126)112-18-28-138-38-42-142-32-22-116-148(131,132)80-14-6-10-72(48-80)88-60-120(2)64-92-84(88)52-76(104)56-96(92)108)25-35-145-45-46-146-36-26-124(69-101(127)113-19-29-139-39-43-143-33-23-117-149(133,134)81-15-7-11-73(49-81)89-61-121(3)65-93-85(89)53-77(105)57-97(93)109)70-102(128)114-20-30-140-40-44-144-34-24-118-150(135,136)82-16-8-12-74(50-82)90-62-122(4)66-94-86(90)54-78(106)58-98(94)110/h5-16,47-58,87-90,115-118H,17-46,59-70H2,1-4H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)/t87-,88-,89-,90-/m0/s1
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| InChIKey |
GDJONCXOXPGVKD-AFILQZQZSA-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