| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289215
Max Phase: Preclinical
Molecular Formula: C19H16ClN5O
Molecular Weight: 365.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)CC1c2cc(Cl)ccc2N=C(n2cncn2)N1c1ccccc1
Standard InChI: InChI=1S/C19H16ClN5O/c1-13(26)9-18-16-10-14(20)7-8-17(16)23-19(24-12-21-11-22-24)25(18)15-5-3-2-4-6-15/h2-8,10-12,18H,9H2,1H3
Standard InChI Key: HPVRJLDUKVRZAC-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: 365.82 | Molecular Weight (Monoisotopic): 365.1043 | AlogP: 4.01 | #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: 4.63 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.06 |
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):