General Information of the Compound
Compound ID
CP0883830
Compound Name
(R)-dimethyl (3-(5-(((2-((N-hydroxyformamido)methyl)heptanamido)methyl)carbamoyl)furan-2-yl)phenyl)phosphonate
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Structure
Formula
C23H32N3O8P
Molecular Weight
509.496
Canonical SMILES
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(P(=O)(OC)OC)c2)o1
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InChI
InChI=1S/C23H32N3O8P/c1-4-5-6-8-18(14-26(30)16-27)22(28)24-15-25-23(29)21-12-11-20(34-21)17-9-7-10-19(13-17)35(31,32-2)33-3/h7,9-13,16,18,30H,4-6,8,14-15H2,1-3H3,(H,24,28)(H,25,29)/t18-/m1/s1
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InChIKey
JKTJAVYBYYEWEJ-GOSISDBHSA-N
Physicochemical Property
logP
2.9054
Rotatable Bonds
15
Heavy Atom Count
35
Polar Areas
147.41
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
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: 118230802
ChEMBL ID
CHEMBL4593613
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