| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4634216
Max Phase: Preclinical
Molecular Formula: C14H12N4O
Molecular Weight: 252.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(OCc2cccc(-c3nnn[nH]3)c2)cc1
Standard InChI: InChI=1S/C14H12N4O/c1-2-7-13(8-3-1)19-10-11-5-4-6-12(9-11)14-15-17-18-16-14/h1-9H,10H2,(H,15,16,17,18)
Standard InChI Key: WHCDRVWBULIVFF-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 79 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 252.28 | Molecular Weight (Monoisotopic): 252.1011 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.69 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.29 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 1.22 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -1.57 |
References
| 1. Kronenberger T, Ferreira GM, de Souza ADF, da Silva Santos S, Poso A, Ribeiro JA, Tavares MT, Pavan FR, Trossini GHG, Dias MVB, Parise-Filho R.. (2020) Design, synthesis and biological activity of novel substituted 3-benzoic acid derivatives as MtDHFR inhibitors., 28 (15): [PMID:32631571] [10.1016/j.bmc.2020.115600] |
Source
Source(1):