General Information of the Compound
Compound ID
CP0902563
Compound Name
(R)-N-((2-((N-hydroxy formamido)methyl)heptanamido)methyl)-5-(2-methyl-2H-indazol-6-yl)furan-2-carboxamide
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Structure
Formula
C23H29N5O5
Molecular Weight
455.515
Canonical SMILES
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc3cn(C)nc3c2)o1
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InChI
InChI=1S/C23H29N5O5/c1-3-4-5-6-18(13-28(32)15-29)22(30)24-14-25-23(31)21-10-9-20(33-21)16-7-8-17-12-27(2)26-19(17)11-16/h7-12,15,18,32H,3-6,13-14H2,1-2H3,(H,24,30)(H,25,31)/t18-/m1/s1
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InChIKey
QXIDCNSDUSRHQW-GOSISDBHSA-N
Physicochemical Property
logP
2.6809
Rotatable Bonds
12
Heavy Atom Count
33
Polar Areas
129.7
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 118225737
ChEMBL ID
CHEMBL4527670
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