ID: ALA3896702
Chembl Id: CHEMBL3896702
PubChem CID: 5357429
Max Phase: Preclinical
Molecular Formula: C6H9BrO2
Molecular Weight: 193.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C=C\CBr
Standard InChI: InChI=1S/C6H9BrO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3-
Standard InChI Key: FHGRPBSDPBRTLS-ARJAWSKDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 193.04 | Molecular Weight (Monoisotopic): 191.9786 | AlogP: 1.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.39 | Np Likeness Score: 0.58 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
