General Information of the Compound
Compound ID
CP0459980
Compound Name
N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxybutan-2-yl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
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Structure
Formula
C23H36N4O4S
Molecular Weight
464.632
Canonical SMILES
COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1
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InChI
InChI=1S/C23H36N4O4S/c1-15-9-11-19(12-10-15)32(29,30)26-21-20(22(28)24-18(4)23(5,6)7)17(3)25-27(21)16(2)13-14-31-8/h9-12,16,18,26H,13-14H2,1-8H3,(H,24,28)/t16?,18-/m0/s1
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InChIKey
DXBACYJYMPQCGY-DAFXYXGESA-N
Physicochemical Property
logP
4.06264
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
102.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 57394389
ChEMBL ID
CHEMBL1934417
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: PT02015, fMet-Leu-Phe receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 316.23 nM
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