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ID: ALA4541511
Max Phase: Preclinical
Molecular Formula: C23H18ClN7O
Molecular Weight: 443.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccc(OCc2cn(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)nn2)cc1
Standard InChI: InChI=1S/C23H18ClN7O/c24-18-9-11-20(12-10-18)32-15-19-14-31(30-25-19)13-16-5-7-17(8-6-16)21-3-1-2-4-22(21)23-26-28-29-27-23/h1-12,14H,13,15H2,(H,26,27,28,29)
Standard InChI Key: BAPRFBWSRGLZPY-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus flavus 8875 Activities
Aspergillus fumigatus 16427 Activities
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Aspergillus niger 16508 Activities
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Candida albicans 78123 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: Unknown | 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 |
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Properties
| Molecular Weight: 443.90 | Molecular Weight (Monoisotopic): 443.1261 | AlogP: 4.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.40 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.23 | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 3.32 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.74 |
References
| 1. Wang SQ, Wang YF, Xu Z.. (2019) Tetrazole hybrids and their antifungal activities., 170 [PMID:30904780] [10.1016/j.ejmech.2019.03.023] |
Source
Source(1):