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ID: ALA1985010
Max Phase: Preclinical
Molecular Formula: C17H12F3N3O2
Molecular Weight: 347.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2ccccc2)n[nH]c1O)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C17H12F3N3O2/c18-17(19,20)12-8-4-7-11(9-12)15(24)21-14-13(22-23-16(14)25)10-5-2-1-3-6-10/h1-9H,(H,21,24)(H2,22,23,25)
Standard InChI Key: DQARMLPSARVUNZ-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor coactivator 3 240 Activities
Nuclear receptor coactivator 1 241 Activities
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Sentrin-specific protease 8 1687 Activities
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Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 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: 347.30 | Molecular Weight (Monoisotopic): 347.0882 | AlogP: 4.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.01 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.59 | CX Basic pKa: 2.23 | CX LogP: 3.60 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):