General Information of the Compound
| Compound ID |
CP0236976
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| Compound Name |
2-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]imidazole-4-carboxamide
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| Structure |
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| Formula |
C25H29FN6O3S
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| Molecular Weight |
512.611
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| Canonical SMILES |
CNC(=O)[C@@H](NC(=O)c1cnc(-c2ccc(CSc3nc4CCCc4c(=O)[nH]3)c(F)c2)n1C)C(C)C
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| InChI |
InChI=1S/C25H29FN6O3S/c1-13(2)20(24(35)27-3)30-23(34)19-11-28-21(32(19)4)14-8-9-15(17(26)10-14)12-36-25-29-18-7-5-6-16(18)22(33)31-25/h8-11,13,20H,5-7,12H2,1-4H3,(H,27,35)(H,30,34)(H,29,31,33)/t20-/m0/s1
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| InChIKey |
ISPQTKAKWATNRL-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