ID: ALA3092112
Chembl Id: CHEMBL3092112
Cas Number: 13984-88-8
PubChem CID: 11140015
Max Phase: Preclinical
Molecular Formula: C12H9BrO2
Molecular Weight: 265.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1=C(Br)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C12H9BrO2/c1-2-7-10(13)12(15)9-6-4-3-5-8(9)11(7)14/h3-6H,2H2,1H3
Standard InChI Key: DMDUKOTWUUJQSN-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: 3.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.14 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: 0.31 |
| 1. Nasiri HR, Madej MG, Panisch R, Lafontaine M, Bats JW, Lancaster CR, Schwalbe H.. (2013) Design, synthesis, and biological testing of novel naphthoquinones as substrate-based inhibitors of the quinol/fumarate reductase from Wolinella succinogenes., 56 (23): [PMID:24251984] [10.1021/jm400978u] |
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