| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463544
Max Phase: Preclinical
Molecular Formula: C14H17ClN6
Molecular Weight: 304.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncc(N2CCN(c3ccccc3Cl)CC2)c(N)n1
Standard InChI: InChI=1S/C14H17ClN6/c15-10-3-1-2-4-11(10)20-5-7-21(8-6-20)12-9-18-14(17)19-13(12)16/h1-4,9H,5-8H2,(H4,16,17,18,19)
Standard InChI Key: NNIGIVZLOKIULW-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 1637 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 304.79 | Molecular Weight (Monoisotopic): 304.1203 | AlogP: 1.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.50 | CX LogP: 2.12 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -1.12 |
References
| 1. Hopper AT, Brockman A, Wise A, Gould J, Barks J, Radke JB, Sibley LD, Zou Y, Thomas S.. (2019) Discovery of Selective Toxoplasma gondii Dihydrofolate Reductase Inhibitors for the Treatment of Toxoplasmosis., 62 (3): [PMID:30624926] [10.1021/acs.jmedchem.8b01754] |
Source
Source(1):