| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289216
Max Phase: Preclinical
Molecular Formula: C20H17Cl2N5O
Molecular Weight: 414.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)CC1c2cc(Cl)ccc2N=C(n2cncn2)N1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C20H17Cl2N5O/c1-2-16(28)10-19-17-9-14(22)5-8-18(17)25-20(26-12-23-11-24-26)27(19)15-6-3-13(21)4-7-15/h3-9,11-12,19H,2,10H2,1H3
Standard InChI Key: FMEABQWGBSQRRL-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: 414.30 | Molecular Weight (Monoisotopic): 413.0810 | AlogP: 5.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.16 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | 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):