| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289226
Max Phase: Preclinical
Molecular Formula: C17H19ClN4O
Molecular Weight: 330.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)CC1c2cc(Cl)ccc2N=C(n2ccnc2)N1C(C)C
Standard InChI: InChI=1S/C17H19ClN4O/c1-11(2)22-16(8-12(3)23)14-9-13(18)4-5-15(14)20-17(22)21-7-6-19-10-21/h4-7,9-11,16H,8H2,1-3H3
Standard InChI Key: XGOVOQFDCBFCKP-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: 330.82 | Molecular Weight (Monoisotopic): 330.1247 | AlogP: 3.82 | #Rotatable Bonds: 3 |
| 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: 8.26 | CX LogP: 2.52 | CX LogD: 1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -0.95 |
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):