General Information of the Compound
Compound ID
CP0159067
Compound Name
5-[3-fluoro-4-[[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)amino]methyl]phenyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide
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Structure
Formula
C25H28FN5O4
Molecular Weight
481.528
Canonical SMILES
CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CNc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C
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InChI
InChI=1S/C25H28FN5O4/c1-13(2)21(24(34)27-3)30-23(33)20-10-9-19(35-20)14-7-8-15(17(26)11-14)12-28-25-29-18-6-4-5-16(18)22(32)31-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,34)(H,30,33)(H2,28,29,31,32)/t21-/m0/s1
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InChIKey
RTJBFYZLSRSBJA-NRFANRHFSA-N
Physicochemical Property
logP
2.7702
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
129.12
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
35

"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).

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PubChem ID
CID: 145963538
ChEMBL ID
CHEMBL4159992
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01276, Collagenase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000265 NS0 Mus musculus (Mouse)  1
1
IC50 = 6.4 nM
   TI
   LI
   LO
   TS
Protein ID: PT00848, Interstitial collagenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000265 NS0 Mus musculus (Mouse)  1
1
IC50 > 5000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00900, Neutrophil collagenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000265 NS0 Mus musculus (Mouse)  1
1
IC50 > 5000 nM
   TI
   LI
   LO
   TS