| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289212
Max Phase: Preclinical
Molecular Formula: C21H20N4O
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)CC1c2ccccc2N=C(n2ccnc2)N1c1ccccc1
Standard InChI: InChI=1S/C21H20N4O/c1-2-17(26)14-20-18-10-6-7-11-19(18)23-21(24-13-12-22-15-24)25(20)16-8-4-3-5-9-16/h3-13,15,20H,2,14H2,1H3
Standard InChI Key: ODOXNMSBDNNFMF-UHFFFAOYSA-N
Associated Targets(non-human)
Penicillium digitatum 260 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: 344.42 | Molecular Weight (Monoisotopic): 344.1637 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.06 | CX LogP: 3.66 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.70 |
References
| 1. Li WJ, Li Q, Liu DL, Ding MW.. (2013) Synthesis, fungicidal activity, and sterol 14α-demethylase binding interaction of 2-azolyl-3,4-dihydroquinazolines on Penicillium digitatum., 61 (7): [PMID:23350742] [10.1021/jf305355u] |
Source
Source(1):