(4-chloro-3-nitro-phenyl)-[4-(3-prop-2-ynoxyphenyl)piperazin-1-yl]methanone
Inhibitor information
- CovInDB Inhibitor
- CI006695
- Name
- (4-chloro-3-nitro-phenyl)-[4-(3-prop-2-ynoxyphenyl)piperazin-1-yl]methanone
- Molecular Formula
- C20H18ClN3O4
- Molecular Weight
- 399.0985837 g/mol
- Structure
-
- IUPAC Name
- (4-chloro-3-nitro-phenyl)-[4-(3-prop-2-ynoxyphenyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C20H18ClN3O4/c1-2-12-28-17-5-3-4-16(14-17)22-8-10-23(11-9-22)20(25)15-6-7-18(21)19(13-15)24(26)27/h1,3-7,13-14H,8-12H2
- InChI Key
- YNJRBPUKKDGEFB-UHFFFAOYSA-N
- Canonical SMILES
- C#CCOc1cccc(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
399.0985837 g/mol
Computed by RDKit
- logP
-
3.176
Computed by ALOGPS
- logS
-
-5.109
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
75.92 Å2
Computed by RDKit
3D Structure
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.