General Information of the Compound
| Compound ID |
CP0228998
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| Compound Name |
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide
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| Structure |
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| Formula |
C28H31FN4O4S
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| Molecular Weight |
538.645
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| Canonical SMILES |
CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C1CCCCC1
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| InChI |
InChI=1S/C28H31FN4O4S/c1-30-27(36)24(16-6-3-2-4-7-16)32-26(35)23-13-12-22(37-23)17-10-11-18(20(29)14-17)15-38-28-31-21-9-5-8-19(21)25(34)33-28/h10-14,16,24H,2-9,15H2,1H3,(H,30,36)(H,32,35)(H,31,33,34)/t24-/m0/s1
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| InChIKey |
VAUVOKSOLZDEJH-DEOSSOPVSA-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: PT00842, 72 kDa type IV collagenase
Protein ID: PT01276, Collagenase 3
Protein ID: PT00848, Interstitial collagenase
Protein ID: PT00900, Neutrophil collagenase