methyl1-[4-(2-naphthylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate

Inhibitor information

CovInDB Inhibitor
CI003474
Name
methyl1-[4-(2-naphthylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate
Molecular Formula
C21H22N4O3
Molecular Weight
378.17 g/mol
Structure
2D structure
IUPAC Name
methyl1-[4-(2-naphthylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate
InChI
InChI=1S/C21H22N4O3/c1-28-20(26)19-13-22-25(15-19)21(27)24-10-8-23(9-11-24)14-16-6-7-17-4-2-3-5-18(17)12-16/h2-7,12-13,15H,8-11,14H2,1H3
InChI Key
HZJUKWAPMUWQBZ-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

378.17 g/mol

Computed by RDKit

logP

2.26

Computed by ALOGPS

logS

-3.77

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

67.67 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

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ZC1827243

Similarity Score: 0.55

ZC1725732

Similarity Score: 0.54



Similar Natural compounds

No similar natural compounds found for this inhibitor.