General Information of the Compound
| Compound ID |
CP0081310
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| Compound Name |
N-(2-aminoethyl)-4-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]benzenesulfonamide
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| Structure |
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| Formula |
C22H24N4O3S2
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| Molecular Weight |
456.593
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| Canonical SMILES |
NCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
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| InChI |
InChI=1S/C22H24N4O3S2/c23-12-13-24-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-25-20-3-1-2-19(20)21(27)26-22/h4-11,24H,1-3,12-14,23H2,(H,25,26,27)
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| InChIKey |
YDCCHZDGDMSTQT-UHFFFAOYSA-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