| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289225
Max Phase: Preclinical
Molecular Formula: C23H25N5O
Molecular Weight: 387.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(N2C(n3cncn3)=Nc3ccccc3C2CC(=O)C(C)(C)C)c1
Standard InChI: InChI=1S/C23H25N5O/c1-16-8-7-9-17(12-16)28-20(13-21(29)23(2,3)4)18-10-5-6-11-19(18)26-22(28)27-15-24-14-25-27/h5-12,14-15,20H,13H2,1-4H3
Standard InChI Key: VSYIKTIAAVDIJP-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: 387.49 | Molecular Weight (Monoisotopic): 387.2059 | AlogP: 4.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.00 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -1.12 |
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):