| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291343
Max Phase: Preclinical
Molecular Formula: C20H19N5O4
Molecular Weight: 393.40
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H19N5O4/c1-27-13-9-11(10-14(28-2)16(13)29-3)17-22-15-18(23-20(21)24-19(15)26)25(17)12-7-5-4-6-8-12/h4-10H,1-3H3,(H3,21,23,24,26)
Standard InChI Key: KQGBOKCYMITVAF-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: 393.40 | Molecular Weight (Monoisotopic): 393.1437 | AlogP: 2.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.14 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.51 |
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):