ID: ALA5285331
Chembl Id: CHEMBL5285331
Max Phase: Preclinical
Molecular Formula: C18H17N5O
Molecular Weight: 319.37
Associated Items:
Canonical SMILES: COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccccc1
Standard InChI: InChI=1S/C18H17N5O/c1-24-17-15(20-12-13-8-4-2-5-9-13)16(22-18(19)23-17)21-14-10-6-3-7-11-14/h2-12H,1H3,(H3,19,21,22,23)/b20-12+
Standard InChI Key: QWDNXYYTTMDEKK-UDWIEESQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 319.37 | Molecular Weight (Monoisotopic): 319.1433 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.08 | CX Basic pKa: 5.89 | CX LogP: 4.25 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.05 |
| 1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R.. (2020) Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations., 208 [PMID:32949964] [10.1016/j.ejmech.2020.112792] |
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