General Information of the Compound
| Compound ID |
CP0479821
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| Compound Name |
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 4-[[4-[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenoxy]-4-oxobutyl]disulfanyl]butanoate
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| Structure |
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| Formula |
C54H73N9O7S3
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| Molecular Weight |
1056.435
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| Canonical SMILES |
Cc1c(OC(=O)CCCSSCCCC(=O)OC[C@H]2C[C@H](C=C2)n2cnc3c(NC4CC4)nc(N)nc23)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
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| InChI |
InChI=1S/C54H73N9O7S3/c1-34-41(51(67)58-42(32-71-40-15-6-5-7-16-40)44(64)30-62-29-37-14-9-8-13-36(37)28-43(62)52(68)61-54(2,3)4)17-10-18-45(34)70-47(66)20-12-26-73-72-25-11-19-46(65)69-31-35-21-24-39(27-35)63-33-56-48-49(57-38-22-23-38)59-53(55)60-50(48)63/h5-7,10,15-18,21,24,33,35-39,42-44,64H,8-9,11-14,19-20,22-23,25-32H2,1-4H3,(H,58,67)(H,61,68)(H3,55,57,59,60)/t35-,36+,37-,39+,42+,43+,44-/m1/s1
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| InChIKey |
UYDWUMXOVDVOOD-SPFYOKMPSA-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: PT01546, ATP-dependent translocase ABCB1