General Information of the Compound
| Compound ID |
CP0520884
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| Compound Name |
(2R,3S,4R,5R)-N-[3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butylcarbamoyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
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| Structure |
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| Formula |
C45H67Cl2N7O15S
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| Molecular Weight |
1049.038
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| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCCN(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C45H67Cl2N7O15S/c46-28-20-35(29(47)19-26(28)21-52-25-70-24-32(52)44(67)54-17-16-53(27-9-10-27)30-7-1-2-8-31(30)54)69-18-4-3-11-50-45(68)51(14-5-12-48-42(65)40(63)38(61)36(59)33(57)22-55)15-6-13-49-43(66)41(64)39(62)37(60)34(58)23-56/h1-2,7-8,19-20,27,32-34,36-41,55-64H,3-6,9-18,21-25H2,(H,48,65)(H,49,66)(H,50,68)/t32-,33+,34+,36+,37+,38-,39-,40+,41+/m0/s1
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| InChIKey |
MWROCFGTUYEBMJ-NKEXOLEJSA-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