N-[4-(1-naphthylmethylamino)quinazolin-6-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004835
- Name
- N-[4-(1-naphthylmethylamino)quinazolin-6-yl]prop-2-enamide
- Molecular Formula
- C22H18N4O
- Molecular Weight
- 354.15 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1-naphthylmethylamino)quinazolin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C22H18N4O/c1-2-21(27)26-17-10-11-20-19(12-17)22(25-14-24-20)23-13-16-8-5-7-15-6-3-4-9-18(15)16/h2-12,14H,1,13H2,(H,26,27)(H,23,24,25)
- InChI Key
- OPNZCZSYINPPOH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc2ncnc(NCc3cccc4ccccc34)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
354.15 g/mol
Computed by RDKit
- logP
-
4.05
Computed by ALOGPS
- logS
-
-5.13
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
66.91 Å2
Computed by RDKit
3D Structure
Show Warhead
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.