| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA185800
Max Phase: Preclinical
Molecular Formula: C13H17N5
Molecular Weight: 243.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nc3n(c2cc1C)C(C)(C)NC(N)=N3
Standard InChI: InChI=1S/C13H17N5/c1-7-5-9-10(6-8(7)2)18-12(15-9)16-11(14)17-13(18,3)4/h5-6H,1-4H3,(H3,14,15,16,17)
Standard InChI Key: LEFFLPPLRAOVAW-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1810 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 243.31 | Molecular Weight (Monoisotopic): 243.1484 | AlogP: 1.90 | #Rotatable Bonds: 0 |
| Polar Surface Area: 68.23 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.59 | CX LogP: 2.36 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.54 |
References
| 1. Parenti MD, Pacchioni S, Ferrari AM, Rastelli G.. (2004) Three-dimensional quantitative structure-activity relationship analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors using a pharmacophore generation approach., 47 (17): [PMID:15293997] [10.1021/jm040769c] |
Source
Source(1):