General Information of the Compound
| Compound ID |
CP0159066
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| Compound Name |
N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[6-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]pyridin-3-yl]furan-2-carboxamide
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| Structure |
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| Formula |
C24H27N5O4S
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| Molecular Weight |
481.578
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| Canonical SMILES |
CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)nc1)C(C)C
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| InChI |
InChI=1S/C24H27N5O4S/c1-13(2)20(23(32)25-3)28-22(31)19-10-9-18(33-19)14-7-8-15(26-11-14)12-34-24-27-17-6-4-5-16(17)21(30)29-24/h7-11,13,20H,4-6,12H2,1-3H3,(H,25,32)(H,28,31)(H,27,29,30)/t20-/m0/s1
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| InChIKey |
BORIXHSTIBVPDF-FQEVSTJZSA-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: PT01276, Collagenase 3
Protein ID: PT00848, Interstitial collagenase
Protein ID: PT00900, Neutrophil collagenase