2-chloro-N-[3-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI005269
- Name
- 2-chloro-N-[3-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]acetamide
- Molecular Formula
- C25H22ClN3O3
- Molecular Weight
- 447.1349692 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]acetamide
- InChI
- InChI=1S/C25H22ClN3O3/c26-15-25(31)27-20-6-4-5-18(13-20)16-29-21(17-30)14-24(28-29)19-9-11-23(12-10-19)32-22-7-2-1-3-8-22/h1-14,30H,15-17H2,(H,27,31)
- InChI Key
- YMPYAYRZCIRFCJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
447.1349692 g/mol
Computed by RDKit
- logP
-
4.357
Computed by ALOGPS
- logS
-
-5.261
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
76.38 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.