General Information of the Compound
| Compound ID |
CP0069584
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| Compound Name |
N-[(2R)-1-(azetidin-3-ylamino)-3-methyl-1-oxobutan-2-yl]-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 |
C27H30FN5O4S
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| Molecular Weight |
539.633
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| Canonical SMILES |
CC(C)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(=O)NC1CNC1
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| InChI |
InChI=1S/C27H30FN5O4S/c1-14(2)23(26(36)30-17-11-29-12-17)32-25(35)22-9-8-21(37-22)15-6-7-16(19(28)10-15)13-38-27-31-20-5-3-4-18(20)24(34)33-27/h6-10,14,17,23,29H,3-5,11-13H2,1-2H3,(H,30,36)(H,32,35)(H,31,33,34)/t23-/m1/s1
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| InChIKey |
RCRISLYXLQPSRM-HSZRJFAPSA-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