(E)-1-[3-[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]-1-piperidyl]but-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI005257
- Name
- (E)-1-[3-[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]-1-piperidyl]but-2-en-1-one
- Molecular Formula
- C25H27N3O3
- Molecular Weight
- 417.2052417 g/mol
- Structure
-
- IUPAC Name
- (E)-1-[3-[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]-1-piperidyl]but-2-en-1-one
- InChI
- InChI=1S/C25H27N3O3/c1-2-7-25(30)27-15-6-8-20(17-27)28-21(18-29)16-24(26-28)19-11-13-23(14-12-19)31-22-9-4-3-5-10-22/h2-5,7,9-14,16,20,29H,6,8,15,17-18H2,1H3/b7-2+
- InChI Key
- KXOGPQCIYOFRQH-FARCUNLSSA-N
- Canonical SMILES
- C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
417.2052417 g/mol
Computed by RDKit
- logP
-
3.758
Computed by ALOGPS
- logS
-
-4.903
Computed by ALOGPS
- Heavy Atom Count
-
31
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.