| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1908214
Max Phase: Preclinical
Molecular Formula: C10H10ClFN2O3
Molecular Weight: 260.65
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): N-(2-Pnitrophenethyl) Chlorofluoro Acetamide
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(NCCc1ccc([N+](=O)[O-])cc1)C(F)Cl
Standard InChI: InChI=1S/C10H10ClFN2O3/c11-9(12)10(15)13-6-5-7-1-3-8(4-2-7)14(16)17/h1-4,9H,5-6H2,(H,13,15)
Standard InChI Key: XSVHPYSCEKQSAH-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: 260.65 | Molecular Weight (Monoisotopic): 260.0364 | AlogP: 1.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.86 | CX Basic pKa: | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.50 | Np Likeness Score: -1.32 |
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):