| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288242
Max Phase: Preclinical
Molecular Formula: C19H16F3N5O
Molecular Weight: 387.37
Associated Items:
Representations
Canonical SMILES: COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C19H16F3N5O/c1-28-17-15(24-11-12-7-9-13(10-8-12)19(20,21)22)16(26-18(23)27-17)25-14-5-3-2-4-6-14/h2-11H,1H3,(H3,23,25,26,27)/b24-11+
Standard InChI Key: HBWGDYKGAUNROY-BHGWPJFGSA-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: 387.37 | Molecular Weight (Monoisotopic): 387.1307 | AlogP: 4.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 5.89 | CX LogP: 5.12 | CX LogD: 5.11 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.27 |
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):