General Information of the Compound
Compound ID
CP0883826
Compound Name
((2-hydroxy-4-(5-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)furan-2-yl)benzamido)methyl)phosphonic acid
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Structure
Formula
C25H35N4O10P
Molecular Weight
582.547
Canonical SMILES
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(O)c2)o1)[C@@H](CC)N(O)C=O
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InChI
InChI=1S/C25H35N4O10P/c1-3-5-6-7-17(19(4-2)29(35)15-30)23(32)26-13-27-25(34)22-11-10-21(39-22)16-8-9-18(20(31)12-16)24(33)28-14-40(36,37)38/h8-12,15,17,19,31,35H,3-7,13-14H2,1-2H3,(H,26,32)(H,27,34)(H,28,33)(H2,36,37,38)/t17-,19-/m1/s1
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InChIKey
SKDOZGDYFCHONM-IEBWSBKVSA-N
Physicochemical Property
logP
2.1434
Rotatable Bonds
16
Heavy Atom Count
40
Polar Areas
218.74
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
8
Complexity
40

"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: 118226256
ChEMBL ID
CHEMBL4550941
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