| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2386141
Max Phase: Preclinical
Molecular Formula: C15H11F4N
Molecular Weight: 281.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)nc1
Standard InChI: InChI=1S/C15H11F4N/c16-12-5-6-13(20-9-12)10-1-3-11(4-2-10)14(7-8-14)15(17,18)19/h1-6,9H,7-8H2
Standard InChI Key: RSFGMSBZSCCKNM-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 3A4/3A5 100 Activities
Liver microsomes 16955 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Liver microsomes 8692 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 281.25 | Molecular Weight (Monoisotopic): 281.0828 | AlogP: 4.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.82 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.79 |
References
| 1. Barnes-Seeman D, Jain M, Bell L, Ferreira S, Cohen S, Chen XH, Amin J, Snodgrass B, Hatsis P.. (2013) Metabolically Stable tert-Butyl Replacement., 4 (6): [PMID:24900702] [10.1021/ml400045j] |
Source
Source(1):