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ID: ALA5282357
Max Phase: Preclinical
Molecular Formula: C11H11BrN2O
Molecular Weight: 267.13
Associated Items:
Representations
Canonical SMILES: CCCn1cnc2ccc(Br)cc2c1=O
Standard InChI: InChI=1S/C11H11BrN2O/c1-2-5-14-7-13-10-4-3-8(12)6-9(10)11(14)15/h3-4,6-7H,2,5H2,1H3
Standard InChI Key: ZHKNYIWOFYFUSJ-UHFFFAOYSA-N
Associated Targets(non-human)
Fusarium oxysporum 3998 Activities
Fusarium graminearum 1554 Activities
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Valsa mali 129 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 267.13 | Molecular Weight (Monoisotopic): 266.0055 | AlogP: 2.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.76 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.84 | Np Likeness Score: -1.57 |
References
| 1. Alagarsamy V, Chitra K, Saravanan G, Solomon VR, Sulthana MT, Narendhar B.. (2018) An overview of quinazolines: Pharmacological significance and recent developments., 151 [PMID:29656203] [10.1016/j.ejmech.2018.03.076] |
Source
Source(1):