General Information of the Compound
| Compound ID |
CP0473348
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| Compound Name |
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 4-[[4-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]oxy-4-oxobutyl]disulfanyl]butanoate
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| Structure |
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| Formula |
C49H65N9O10S3
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| Molecular Weight |
1036.313
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| Canonical SMILES |
CC(C)CN(C[C@@H](OC(=O)CCCSSCCCC(=O)OC[C@H]1C[C@H](C=C1)n1cnc2c(NC3CC3)nc(N)nc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
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| InChI |
InChI=1S/C49H65N9O10S3/c1-31(2)26-57(71(62,63)37-18-13-34(50)14-19-37)27-40(39(25-32-8-4-3-5-9-32)54-49(61)68-41-29-66-47-38(41)20-21-64-47)67-43(60)11-7-23-70-69-22-6-10-42(59)65-28-33-12-17-36(24-33)58-30-52-44-45(53-35-15-16-35)55-48(51)56-46(44)58/h3-5,8-9,12-14,17-19,30-31,33,35-36,38-41,47H,6-7,10-11,15-16,20-29,50H2,1-2H3,(H,54,61)(H3,51,53,55,56)/t33-,36+,38+,39+,40-,41+,47-/m1/s1
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| InChIKey |
NMPBJJJCSCUGRY-OVLSJUFGSA-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