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ID: ALA5273542
Max Phase: Preclinical
Molecular Formula: C17H13NO2
Molecular Weight: 263.30
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccncc2)Cc2ccc3c(c21)CCO3
Standard InChI: InChI=1S/C17H13NO2/c19-17-13(9-11-3-6-18-7-4-11)10-12-1-2-15-14(16(12)17)5-8-20-15/h1-4,6-7,9H,5,8,10H2/b13-9+
Standard InChI Key: RHANGHLZQDJNJP-UKTHLTGXSA-N
Associated Targets(non-human)
Rhizopus arrhizus 810 Activities
Mucor mucedo 338 Activities
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Aspergillus niger 16508 Activities
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Aspergillus flavus 8875 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: 263.30 | Molecular Weight (Monoisotopic): 263.0946 | AlogP: 2.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.19 | 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: 5.08 | CX LogP: 2.56 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: 0.07 |
References
| 1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R.. (2022) Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives., 65 (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150] |
Source
Source(1):