General Information of the Compound
Compound ID
CP0883815
Compound Name
(R)-5-(4-fluoro-3-methoxyphenyI)-N-((2-((N-hydroxyformamido)methyl)heptanamido)methyl)furan-2-carboxamide
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Structure
Formula
C22H28FN3O6
Molecular Weight
449.479
Canonical SMILES
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(OC)c2)o1
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InChI
InChI=1S/C22H28FN3O6/c1-3-4-5-6-16(12-26(30)14-27)21(28)24-13-25-22(29)19-10-9-18(32-19)15-7-8-17(23)20(11-15)31-2/h7-11,14,16,30H,3-6,12-13H2,1-2H3,(H,24,28)(H,25,29)/t16-/m1/s1
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InChIKey
PTKFCGFRJJAIMG-MRXNPFEDSA-N
Physicochemical Property
logP
2.9419
Rotatable Bonds
13
Heavy Atom Count
32
Polar Areas
121.11
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 118231024
ChEMBL ID
CHEMBL4524759
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: PT04609, Tolloid-like protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000856 CHO E1a Cricetulus griseus (Chinese hamster)  1
1
IC50 < 398.11 nM
   TI
   LI
   LO
   TS
Protein ID: PT06770, Tolloid-like protein 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000856 CHO E1a Cricetulus griseus (Chinese hamster)  1
1
IC50 < 794.33 nM
   TI
   LI
   LO
   TS