| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4635078
Max Phase: Preclinical
Molecular Formula: C16H13N3O2
Molecular Weight: 279.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(-n2cc(-c3ccccc3)nn2)c1
Standard InChI: InChI=1S/C16H13N3O2/c1-21-16(20)13-8-5-9-14(10-13)19-11-15(17-18-19)12-6-3-2-4-7-12/h2-11H,1H3
Standard InChI Key: ZMVNUBPBCUFKMA-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: 279.30 | Molecular Weight (Monoisotopic): 279.1008 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.70 |
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):