General Information of the Compound
| Compound ID |
CP0873091
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| Compound Name |
(S)-N,N'-(18-(1-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)-13-oxo-3,6,9-trioxa-12,14-diazaheptadecan-17-yl)-13,23-dioxo-3,6,9,27,30,33-hexaoxa-12,14,18,22,24-pentaazapentatriacontane-1,35-diyl)bis(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide)
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| Structure |
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| Formula |
C84H117Cl6N13O18S3
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| Molecular Weight |
1905.852
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
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| InChI |
InChI=1S/C84H117Cl6N13O18S3/c1-100-55-73(70-49-64(85)52-79(88)76(70)58-100)61-10-4-13-67(46-61)122(107,108)97-22-31-116-37-43-119-40-34-113-28-19-94-82(104)91-16-7-25-103(26-8-17-92-83(105)95-20-29-114-35-41-120-44-38-117-32-23-98-123(109,110)68-14-5-11-62(47-68)74-56-101(2)59-77-71(74)50-65(86)53-80(77)89)27-9-18-93-84(106)96-21-30-115-36-42-121-45-39-118-33-24-99-124(111,112)69-15-6-12-63(48-69)75-57-102(3)60-78-72(75)51-66(87)54-81(78)90/h4-6,10-15,46-54,73-75,97-99H,7-9,16-45,55-60H2,1-3H3,(H2,91,94,104)(H2,92,95,105)(H2,93,96,106)/t73-,74-,75-/m0/s1
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| InChIKey |
DDJPNXQYWJJFQZ-UCBZISERSA-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