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ID: ALA4778413
Max Phase: Preclinical
Molecular Formula: C12H9N5O2
Molecular Weight: 255.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
Standard InChI: InChI=1S/C12H9N5O2/c1-13-12-15-6-8-4-7-5-14-3-2-9(7)11(17(18)19)10(8)16-12/h2-6H,1H3,(H,13,15,16)
Standard InChI Key: WJQCMHKMNXKJQR-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 255.24 | Molecular Weight (Monoisotopic): 255.0756 | AlogP: 2.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.40 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.43 | Np Likeness Score: -0.85 |
References
| 1. Tazarki H,Zeinyeh W,Esvan YJ,Knapp S,Chatterjee D,Schröder M,Joerger AC,Khiari J,Josselin B,Baratte B,Bach S,Ruchaud S,Anizon F,Giraud F,Moreau P. (2019) New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis., 166 [PMID:30731399] [10.1016/j.ejmech.2019.01.052] |
