| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281935
Max Phase: Preclinical
Molecular Formula: C18H13N5O3
Molecular Weight: 347.33
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(nc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(=O)[nH]1
Standard InChI: InChI=1S/C18H13N5O3/c19-18-21-16-14(17(24)22-18)20-15(23(16)11-4-2-1-3-5-11)10-6-7-12-13(8-10)26-9-25-12/h1-8H,9H2,(H3,19,21,22,24)
Standard InChI Key: UJYKZLBMYLXQMM-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: 347.33 | Molecular Weight (Monoisotopic): 347.1018 | AlogP: 2.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 108.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.14 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.68 |
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):