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
-
- 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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.