| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4449036
Max Phase: Preclinical
Molecular Formula: C17H13F3N4
Molecular Weight: 330.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)C1(Nc2nc(-c3ccncc3)cc3cnccc23)CC1
Standard InChI: InChI=1S/C17H13F3N4/c18-17(19,20)16(4-5-16)24-15-13-3-8-22-10-12(13)9-14(23-15)11-1-6-21-7-2-11/h1-3,6-10H,4-5H2,(H,23,24)
Standard InChI Key: WNBNLESOAUCHBN-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase LATS1 877 Activities
Serine/threonine-protein kinase LATS2 561 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase LATS 902 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: Unknown | 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 |
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Properties
| Molecular Weight: 330.31 | Molecular Weight (Monoisotopic): 330.1092 | AlogP: 4.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 4.39 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.64 |
References
| 1. (2018) 6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, |
Source
Source(1):