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ID: ALA4776402
Max Phase: Preclinical
Molecular Formula: C18H22N6
Molecular Weight: 322.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1c2ccncc2cc2cnc(NCCCN3CCCC3)nc12
Standard InChI: InChI=1S/C18H22N6/c19-16-15-4-6-20-11-13(15)10-14-12-22-18(23-17(14)16)21-5-3-9-24-7-1-2-8-24/h4,6,10-12H,1-3,5,7-9,19H2,(H,21,22,23)
Standard InChI Key: KNHCALVTKHLNBA-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: 322.42 | Molecular Weight (Monoisotopic): 322.1906 | AlogP: 2.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.96 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 1.00 | CX LogD: -0.85 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -1.08 |
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] |
