| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA365481
Max Phase: Preclinical
Molecular Formula: C12H11N3
Molecular Weight: 197.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c(N)cc2nc3ccccc3c1-2
Standard InChI: InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,14H,13H2,1H3
Standard InChI Key: NZFKVLPYMQSGMW-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: 197.24 | Molecular Weight (Monoisotopic): 197.0953 | AlogP: 2.56 | #Rotatable Bonds: 0 |
| Polar Surface Area: 54.70 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.94 | CX Basic pKa: 4.51 | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.58 | Np Likeness Score: -0.86 |
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):