| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276327
Max Phase: Preclinical
Molecular Formula: C21H15FN2O4S2
Molecular Weight: 442.49
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S
Standard InChI: InChI=1S/C21H15FN2O4S2/c22-13-7-5-12(6-8-13)11-24-15-4-2-1-3-14(15)17(19(24)27)18-20(28)23(21(29)30-18)10-9-16(25)26/h1-8H,9-11H2,(H,25,26)/b18-17-
Standard InChI Key: MVYLJOUQPCCUQZ-ZCXUNETKSA-N
Associated Targets(non-human)
Dihydrofolate reductase 367 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: 442.49 | Molecular Weight (Monoisotopic): 442.0457 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.92 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.53 |
References
| 1. He J, Qiao W, An Q, Yang T, Luo Y.. (2020) Dihydrofolate reductase inhibitors for use as antimicrobial agents., 195 [PMID:32298876] [10.1016/j.ejmech.2020.112268] |
Source
Source(1):