| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288423
Max Phase: Preclinical
Molecular Formula: C12H16N4
Molecular Weight: 216.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(CC)n(-c2nccc(C)n2)n1
Standard InChI: InChI=1S/C12H16N4/c1-4-10-8-11(5-2)16(15-10)12-13-7-6-9(3)14-12/h6-8H,4-5H2,1-3H3
Standard InChI Key: LLALCTWPMYUJAR-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia oryzae 1832 Activities
Nakataea oryzae 97 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: 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: 216.29 | Molecular Weight (Monoisotopic): 216.1375 | AlogP: 2.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.19 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: -1.74 |
References
| 1. KONISHI K, KURAGANO T. (1990) Fungicidal Activity of Pyrazolylpyrimidines, 15 (1): [10.1584/jpestics.15.13] |
Source
Source(1):