N-[(Z)-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxo-1-naphthylidene]amino]pyridine-4-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI007069
- Name
- N-[(Z)-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxo-1-naphthylidene]amino]pyridine-4-carboxamide
- Molecular Formula
- C21H19N3O3
- Molecular Weight
- 361.1426415 g/mol
- Structure
-
- IUPAC Name
- N-[(Z)-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxo-1-naphthylidene]amino]pyridine-4-carboxamide
- InChI
- InChI=1S/C21H19N3O3/c1-13(2)7-8-17-19(25)16-6-4-3-5-15(16)18(20(17)26)23-24-21(27)14-9-11-22-12-10-14/h3-7,9-12,25H,8H2,1-2H3,(H,24,27)/b23-18-
- InChI Key
- NNUJMVZSNLUISR-NKFKGCMQSA-N
- Canonical SMILES
- CC(C)=CCC1=C(O)c2ccccc2/C(=N/NC(=O)c2ccncc2)C1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
361.1426415 g/mol
Computed by RDKit
- logP
-
2.7
Computed by ALOGPS
- logS
-
-4.31
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
91.65 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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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.