| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271744
Max Phase: Preclinical
Molecular Formula: C14H12N4
Molecular Weight: 236.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc2c3c(cccc3c1)NC(c1cnc[nH]1)N2
Standard InChI: InChI=1S/C14H12N4/c1-3-9-4-2-6-11-13(9)10(5-1)17-14(18-11)12-7-15-8-16-12/h1-8,14,17-18H,(H,15,16)
Standard InChI Key: IMRAEKLXHIJGIP-UHFFFAOYSA-N
Associated Targets(non-human)
Penicillium digitatum 260 Activities
Cytochrome P450 14alpha-demethylase 59 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: 236.28 | Molecular Weight (Monoisotopic): 236.1062 | AlogP: 3.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.74 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 6.42 | CX LogP: 1.59 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: -0.31 |
References
| 1. Zhang J, Zhao L, Zhang J, Han R, Li S, Yuan Y, Wan J, Xiao W, Liu D.. (2010) Optimised expression and spectral analysis of the target enzyme CYP51 from Penicillium digitatum with possible new DMI fungicides., 66 (12): [PMID:20824690] [10.1002/ps.2021] |
Source
Source(1):