| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2324047
Max Phase: Preclinical
Molecular Formula: C16H14ClNO
Molecular Weight: 271.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(C2=NO[C@H](Cc3ccccc3)C2)cc1
Standard InChI: InChI=1S/C16H14ClNO/c17-14-8-6-13(7-9-14)16-11-15(19-18-16)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2/t15-/m1/s1
Standard InChI Key: VKNZADDJHLWOFO-OAHLLOKOSA-N
Associated Targets(non-human)
Renilla-luciferin 2-monooxygenase 377 Activities
Luciferin 4-monooxygenase 66902 Activities
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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: 271.75 | Molecular Weight (Monoisotopic): 271.0764 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 21.59 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.81 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -0.86 |
References
| 1. Poutiainen PK, Palvimo JJ, Hinkkanen AE, Valkonen A, Väisänen TK, Laatikainen R, Pulkkinen JT.. (2013) Discovery of 5-benzyl-3-phenyl-4,5-dihydroisoxazoles and 5-benzyl-3-phenyl-1,4,2-dioxazoles as potent firefly luciferase inhibitors., 56 (3): [PMID:23286196] [10.1021/jm301516q] |
Source
Source(1):