General Information of the Compound
Compound ID
CP0403488
Compound Name
4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-(2-hydroxy-2-methylpropyl)benzamide
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Structure
Formula
C24H25ClN4O2
Molecular Weight
436.943
Canonical SMILES
Cc1nn(c(C)c1Cc1ccc(cc1)C(=O)NCC(C)(C)O)-c1ccc(C#N)c(Cl)c1
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InChI
InChI=1S/C24H25ClN4O2/c1-15-21(16(2)29(28-15)20-10-9-19(13-26)22(25)12-20)11-17-5-7-18(8-6-17)23(30)27-14-24(3,4)31/h5-10,12,31H,11,14H2,1-4H3,(H,27,30)
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InChIKey
ALMASABXCFFRHW-UHFFFAOYSA-N
Physicochemical Property
logP
4.10572
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
90.94
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 44240549
SID: 85260459
ChEMBL ID
CHEMBL1957608
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  3
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 = 590 nM
   TI
   LI
   LO
   TS
3
IC50 = 1100 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 340 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 34 nM
2 IC50 = 160 nM