General Information of the Compound
Compound ID
CP0041623
Compound Name
1-cyclopropyl-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
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Structure
Formula
C23H26N2O7S
Molecular Weight
474.535
Canonical SMILES
ONC(=O)C1(CCN(CC1)C1CC1)S(=O)(=O)c1ccc(Oc2ccc3OCCOc3c2)cc1
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InChI
InChI=1S/C23H26N2O7S/c26-22(24-27)23(9-11-25(12-10-23)16-1-2-16)33(28,29)19-6-3-17(4-7-19)32-18-5-8-20-21(15-18)31-14-13-30-20/h3-8,15-16,27H,1-2,9-14H2,(H,24,26)
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InChIKey
XFBRPTYLOIFAQR-UHFFFAOYSA-N
Physicochemical Property
logP
2.5262
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
114.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 22485432
SID: 99447815
ChEMBL ID
CHEMBL1801423
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: PT00848, Interstitial collagenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
IC50 = 6000 nM
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