ID: ALA16054
Chembl Id: CHEMBL16054
PubChem CID: 13615439
Max Phase: Preclinical
Molecular Formula: C12H9BrO2
Molecular Weight: 265.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccc(Cc2ccccc2)c(Br)o1
Standard InChI: InChI=1S/C12H9BrO2/c13-12-10(6-7-11(14)15-12)8-9-4-2-1-3-5-9/h1-7H,8H2
Standard InChI Key: HWYSILIDYYDVBR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 265.11 | Molecular Weight (Monoisotopic): 263.9786 | AlogP: 2.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.21 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.84 | Np Likeness Score: 0.09 |
| 1. Boulanger WA, Katzenellenbogen JA.. (1986) Structure-activity study of 6-substituted 2-pyranones as inactivators of alpha-chymotrypsin., 29 (7): [PMID:3806568] [10.1021/jm00157a007] |
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