| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283807
Max Phase: Preclinical
Molecular Formula: C18H17N5O2
Molecular Weight: 335.37
Associated Items:
Representations
Canonical SMILES: COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccccc1O
Standard InChI: InChI=1S/C18H17N5O2/c1-25-17-15(20-11-12-7-5-6-10-14(12)24)16(22-18(19)23-17)21-13-8-3-2-4-9-13/h2-11,24H,1H3,(H3,19,21,22,23)/b20-11+
Standard InChI Key: KEJPJJPGLGFQNB-RGVLZGJSSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Molecule Features
| 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 |
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: 335.37 | Molecular Weight (Monoisotopic): 335.1382 | AlogP: 3.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 5.89 | CX LogP: 3.94 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -0.85 |
References
| 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] |
Source
Source(1):