General Information of the Compound
| Compound ID |
CP0438400
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| Compound Name |
(2S)-2-[5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoylamino]-5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C39H53Cl2N5O10S
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| Molecular Weight |
854.851
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| Canonical SMILES |
CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl)C(O)=O
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| InChI |
InChI=1S/C39H53Cl2N5O10S/c1-43(19-32(48)36(52)37(53)33(49)20-47)35(51)13-12-28(39(55)56)42-34(50)9-5-2-6-23-16-27(41)24(17-26(23)40)18-44-22-57-21-31(44)38(54)46-15-14-45(25-10-11-25)29-7-3-4-8-30(29)46/h3-4,7-8,16-17,25,28,31-33,36-37,47-49,52-53H,2,5-6,9-15,18-22H2,1H3,(H,42,50)(H,55,56)/t28-,31-,32-,33+,36+,37+/m0/s1
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| InChIKey |
NOJWYXVAKDEOTO-NTGQVKQJSA-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