General Information of the Compound
Compound ID
CP0845721
Compound Name
(5-(2-hydroxyphenyl)-3-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)(5-p-tolylfuran-2-yl)methanone
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Structure
Formula
C26H21N3O3
Molecular Weight
423.472
Canonical SMILES
Cc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)o2)cc1
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InChI
InChI=1S/C26H21N3O3/c1-17-8-10-18(11-9-17)24-12-13-25(32-24)26(31)29-22(20-6-2-3-7-23(20)30)15-21(28-29)19-5-4-14-27-16-19/h2-14,16,22,30H,15H2,1H3
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InChIKey
XVQJFVHBYCQBFT-UHFFFAOYSA-N
Physicochemical Property
logP
5.34712
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
78.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 54583044
ChEMBL ID
CHEMBL1782190
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000045 A-375 Homo sapiens (Human)  1
1
IC50 = 2400 nM
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