| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282814
Max Phase: Preclinical
Molecular Formula: C10H14N6
Molecular Weight: 218.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc2nc(N)nc(N)c2nc1CC
Standard InChI: InChI=1S/C10H14N6/c1-3-5-6(4-2)14-9-7(13-5)8(11)15-10(12)16-9/h3-4H2,1-2H3,(H4,11,12,14,15,16)
Standard InChI Key: BUZKILZDXOORCH-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1239 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: 218.26 | Molecular Weight (Monoisotopic): 218.1280 | AlogP: 0.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.60 | 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: 1.81 | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -0.50 |
References
| 1. Kiani YS, Kalsoom S, Riaz N. (2013) In silico ligand-based pharmacophore model generation for the identification of novel Pneumocystis carinii DHFR inhibitors, 22 (2): [10.1007/s00044-012-0082-2] |
Source
Source(1):