2-chloro-1-[3-[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]-1-piperidyl]ethanone
Inhibitor information
- CovInDB Inhibitor
- CI005258
- Name
- 2-chloro-1-[3-[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]-1-piperidyl]ethanone
- Molecular Formula
- C23H24ClN3O3
- Molecular Weight
- 425.1506193 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-[3-[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]-1-piperidyl]ethanone
- InChI
- InChI=1S/C23H24ClN3O3/c24-14-23(29)26-12-4-5-18(15-26)27-19(16-28)13-22(25-27)17-8-10-21(11-9-17)30-20-6-2-1-3-7-20/h1-3,6-11,13,18,28H,4-5,12,14-16H2
- InChI Key
- OWZGTMIQITVQFM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
425.1506193 g/mol
Computed by RDKit
- logP
-
3.377
Computed by ALOGPS
- logS
-
-4.302
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
67.59 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.