General Information of the Compound
| Compound ID |
CP0913565
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| Compound Name |
(S)-N,N'-(14-(1-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)-14-(13-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)-4-oxo-8,11-dioxa-3,5-diazatridecyl)-10,15-dioxo-3,6-dioxa-9,11,14,16-tetraazaoctacosan-28-ylcarbamoyl)-10,18-dioxo-3,6,22,25-tetraoxa-9,11,14,17,19-pentaazaheptacosane-1,27-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 |
C114H158Cl8N20O22S4
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| Molecular Weight |
2572.528
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)NCCCCCCCCCCCCNC(=O)N(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
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| InChI |
InChI=1S/C114H158Cl8N20O22S4/c1-137-73-97(93-65-85(115)69-105(119)101(93)77-137)81-19-15-23-89(61-81)165(149,150)133-37-49-161-57-53-157-45-33-127-109(143)123-29-41-141(42-30-124-110(144)128-34-46-158-54-58-162-50-38-134-166(151,152)90-24-16-20-82(62-90)98-74-138(2)78-102-94(98)66-86(116)70-106(102)120)113(147)131-27-13-11-9-7-5-6-8-10-12-14-28-132-114(148)142(43-31-125-111(145)129-35-47-159-55-59-163-51-39-135-167(153,154)91-25-17-21-83(63-91)99-75-139(3)79-103-95(99)67-87(117)71-107(103)121)44-32-126-112(146)130-36-48-160-56-60-164-52-40-136-168(155,156)92-26-18-22-84(64-92)100-76-140(4)80-104-96(100)68-88(118)72-108(104)122/h15-26,61-72,97-100,133-136H,5-14,27-60,73-80H2,1-4H3,(H,131,147)(H,132,148)(H2,123,127,143)(H2,124,128,144)(H2,125,129,145)(H2,126,130,146)/t97-,98-,99-,100-/m0/s1
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| InChIKey |
NMEDWZUXYUQOPI-ZTYOEKFNSA-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