| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269398
Max Phase: Preclinical
Molecular Formula: C17H13N5O2
Molecular Weight: 319.32
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(nc(-c3ccccc3O)n2-c2ccccc2)c(=O)[nH]1
Standard InChI: InChI=1S/C17H13N5O2/c18-17-20-15-13(16(24)21-17)19-14(11-8-4-5-9-12(11)23)22(15)10-6-2-1-3-7-10/h1-9,23H,(H3,18,20,21,24)
Standard InChI Key: VCTYFNASDXBFFK-UHFFFAOYSA-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: 319.32 | Molecular Weight (Monoisotopic): 319.1069 | AlogP: 2.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 109.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.45 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -0.53 |
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):