| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289208
Max Phase: Preclinical
Molecular Formula: C18H22N4O
Molecular Weight: 310.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1C(n2ccnc2)=Nc2ccccc2C1CC(C)=O
Standard InChI: InChI=1S/C18H22N4O/c1-3-4-10-22-17(12-14(2)23)15-7-5-6-8-16(15)20-18(22)21-11-9-19-13-21/h5-9,11,13,17H,3-4,10,12H2,1-2H3
Standard InChI Key: SHVJANVXBAGPIZ-UHFFFAOYSA-N
Associated Targets(non-human)
P450 sterol 14-alpha-demethylase 12 Activities
Penicillium digitatum 260 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: 310.40 | Molecular Weight (Monoisotopic): 310.1794 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.49 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.82 | CX LogP: 2.47 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -0.59 |
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):