| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1908213
Max Phase: Preclinical
Molecular Formula: C10H10BrClFNO
Molecular Weight: 294.55
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): N-(2-Pbromophenethyl) Chlorofluor Acetamide
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(NCCc1ccc(Br)cc1)C(F)Cl
Standard InChI: InChI=1S/C10H10BrClFNO/c11-8-3-1-7(2-4-8)5-6-14-10(15)9(12)13/h1-4,9H,5-6H2,(H,14,15)
Standard InChI Key: DYYKYIDKFGCXEH-UHFFFAOYSA-N
Associated Targets(non-human)
Cytochrome P450 2B1 145 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 294.55 | Molecular Weight (Monoisotopic): 292.9618 | AlogP: 2.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.85 | Np Likeness Score: -1.01 |
References
| 1. Fontana E, Dansette PM, Poli SM.. (2005) Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity., 6 (1): [PMID:16248836] [10.2174/138920005774330639] |
Source
Source(1):