General Information of the Compound
Compound ID
CP0498712
Compound Name
2-(4-Adamantan-1-yl-phenoxy)-N-[2-hydroxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-acetamide
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Structure
Formula
C30H38BNO5
Molecular Weight
503.448
Canonical SMILES
CC1(C)OB(OC1(C)C)c1ccc(O)c(NC(=O)COc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
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InChI
InChI=1S/C30H38BNO5/c1-28(2)29(3,4)37-31(36-28)23-7-10-26(33)25(14-23)32-27(34)18-35-24-8-5-22(6-9-24)30-15-19-11-20(16-30)13-21(12-19)17-30/h5-10,14,19-21,33H,11-13,15-18H2,1-4H3,(H,32,34)
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InChIKey
OBDXJUBRYQYOCS-UHFFFAOYSA-N
Physicochemical Property
logP
5.1767
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
77.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 46232839
ChEMBL ID
CHEMBL603102
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: PT02791, Hypoxia-inducible factor 1-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 3100 nM
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