General Information of the Compound
| Compound ID |
CP0387333
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| Compound Name |
N-[(2R)-1-(2-aminoethylamino)-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 |
C26H31N5O4S
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| Molecular Weight |
509.632
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| Canonical SMILES |
CC(C)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(=O)NCCN
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| InChI |
InChI=1S/C26H31N5O4S/c1-15(2)22(25(34)28-13-12-27)30-24(33)21-11-10-20(35-21)17-8-6-16(7-9-17)14-36-26-29-19-5-3-4-18(19)23(32)31-26/h6-11,15,22H,3-5,12-14,27H2,1-2H3,(H,28,34)(H,30,33)(H,29,31,32)/t22-/m1/s1
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| InChIKey |
BKFQDASOGHAZSH-JOCHJYFZSA-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