| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2386153
Max Phase: Preclinical
Molecular Formula: C16H11F3N2
Molecular Weight: 288.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)nc1
Standard InChI: InChI=1S/C16H11F3N2/c17-16(18,19)15(7-8-15)13-4-2-12(3-5-13)14-6-1-11(9-20)10-21-14/h1-6,10H,7-8H2
Standard InChI Key: KQMDELKDEILBKK-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 3A4/3A5 100 Activities
Liver microsomes 16955 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Liver microsomes 8692 Activities
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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: 288.27 | Molecular Weight (Monoisotopic): 288.0874 | AlogP: 4.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.65 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -1.09 |
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):