General Information of the Compound
| Compound ID |
CP0434872
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| Compound Name |
US10272079, Compound 80
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| Structure |
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| Formula |
C75H96Cl6N10O15S3
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| Molecular Weight |
1686.567
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CCC(=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/C75H96Cl6N10O15S3/c1-88-46-64(61-40-55(76)43-70(79)67(61)49-88)52-7-4-10-58(37-52)107(95,96)85-19-28-104-34-31-101-25-16-82-73(92)13-22-91(23-14-74(93)83-17-26-102-32-35-105-29-20-86-108(97,98)59-11-5-8-53(38-59)65-47-89(2)50-68-62(65)41-56(77)44-71(68)80)24-15-75(94)84-18-27-103-33-36-106-30-21-87-109(99,100)60-12-6-9-54(39-60)66-48-90(3)51-69-63(66)42-57(78)45-72(69)81/h4-12,37-45,64-66,85-87H,13-36,46-51H2,1-3H3,(H,82,92)(H,83,93)(H,84,94)/t64-,65-,66-/m0/s1
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| InChIKey |
UDBNLPAGOMTSBV-MHKGRQNNSA-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