(4-iodopyrazol-1-yl)-[4-(2-naphthylmethyl)piperazin-1-yl]methanone

Inhibitor information

CovInDB Inhibitor
CI003471
Name
(4-iodopyrazol-1-yl)-[4-(2-naphthylmethyl)piperazin-1-yl]methanone
Molecular Formula
C19H19IN4O
Molecular Weight
446.06 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(4-iodopyrazol-1-yl)-[4-(2-naphthylmethyl)piperazin-1-yl]methanone
InChI
InChI=1S/C19H19IN4O/c20-18-12-21-24(14-18)19(25)23-9-7-22(8-10-23)13-15-5-6-16-3-1-2-4-17(16)11-15/h1-6,11-12,14H,7-10,13H2
InChI Key
OPBMZDPVUURNKM-UHFFFAOYSA-N
Canonical SMILES
O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cc(I)cn1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

446.06 g/mol

Computed by RDKit

logP

3.35

Computed by ALOGPS

logS

-4.13

Computed by ALOGPS

Heavy Atom Count

25

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

2

Computed by RDKit

Topological Polar Surface Area

41.37 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

  Download

ZC847325

Similarity Score: 0.55

ZC1725732

Similarity Score: 0.55

ZC776940

Similarity Score: 0.54



Similar Natural compounds

No similar natural compounds found for this inhibitor.