8-(3-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
Inhibitor information
- CovInDB Inhibitor
- CI007483
- Name
- 8-(3-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
- Molecular Formula
- C19H16N6O2
- Molecular Weight
- 360.1334738 g/mol
- Structure
-
- IUPAC Name
- 8-(3-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
- InChI
- InChI=1S/C19H16N6O2/c1-27-15-7-5-13(6-8-15)23-19-22-10-16-18(24-19)25(17(26)11-21-16)14-4-2-3-12(20)9-14/h2-11H,20H2,1H3,(H,22,23,24)
- InChI Key
- QKANEQHLFOWQRR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(Nc2ncc3ncc(=O)n(-c4cccc(N)c4)c3n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
360.1334738 g/mol
Computed by RDKit
- logP
-
1.92
Computed by ALOGPS
- logS
-
-3.71
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
107.95 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.