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ID: ALA158541
Max Phase: Preclinical
Molecular Formula: C14H8BrNO2
Molecular Weight: 302.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc(-c2ccccc2Br)nc2ccccc12
Standard InChI: InChI=1S/C14H8BrNO2/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(17)18-13/h1-8H
Standard InChI Key: RYRROGBSEYPKTN-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 302.13 | Molecular Weight (Monoisotopic): 300.9738 | AlogP: 3.62 | #Rotatable Bonds: 1 |
Polar Surface Area: 43.10 | 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: | CX LogP: 4.13 | CX LogD: 4.13 |
Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: -0.90 |
References
1. Gilmore JL, Hays SJ, Caprathe BW, Lee C, Emmerling MR, Michael W, Jaen JC. (1996) Synthesis and evaluation of 2-aryl-4H-3,1-benzoxazin-4-ones as C1r serine protease inhibitors, 6 (6): [10.1016/0960-894X(96)00094-7] |
2. PubChem BioAssay data set, |