General Information of the Compound
| Compound ID |
CP0117832
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| Compound Name |
N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]-5-[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 |
C27H32N4O5S
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| Molecular Weight |
524.643
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| Canonical SMILES |
CC(C)[C@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(=O)NCCCO
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| InChI |
InChI=1S/C27H32N4O5S/c1-16(2)23(26(35)28-13-4-14-32)30-25(34)22-12-11-21(36-22)18-9-7-17(8-10-18)15-37-27-29-20-6-3-5-19(20)24(33)31-27/h7-12,16,23,32H,3-6,13-15H2,1-2H3,(H,28,35)(H,30,34)(H,29,31,33)/t23-/m0/s1
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| InChIKey |
RTYBJAJUHLHGKX-QHCPKHFHSA-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