| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273280
Max Phase: Preclinical
Molecular Formula: C20H14N2O4S2
Molecular Weight: 410.48
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(C(=O)O)C3=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C20H14N2O4S2/c1-11-6-8-12(9-7-11)10-21-14-5-3-2-4-13(14)15(17(21)23)16-18(24)22(19(25)26)20(27)28-16/h2-9H,10H2,1H3,(H,25,26)/b16-15-
Standard InChI Key: BKTPJNOODYPMAJ-NXVVXOECSA-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: 410.48 | Molecular Weight (Monoisotopic): 410.0395 | AlogP: 3.79 | #Rotatable Bonds: 2 |
| 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: 2.85 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.17 |
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):