| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289213
Max Phase: Preclinical
Molecular Formula: C21H19FN4O
Molecular Weight: 362.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)CC1c2ccccc2N=C(n2ccnc2)N1c1ccc(F)cc1
Standard InChI: InChI=1S/C21H19FN4O/c1-2-17(27)13-20-18-5-3-4-6-19(18)24-21(25-12-11-23-14-25)26(20)16-9-7-15(22)8-10-16/h3-12,14,20H,2,13H2,1H3
Standard InChI Key: KMIYBIZAONFAOE-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 362.41 | Molecular Weight (Monoisotopic): 362.1543 | AlogP: 4.49 | #Rotatable Bonds: 4 |
| 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: 6.72 | CX LogP: 3.80 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -0.99 |
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):