| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4582673
Max Phase: Preclinical
Molecular Formula: C16H14F3N5O
Molecular Weight: 349.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OCCC(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
Standard InChI: InChI=1S/C16H14F3N5O/c17-16(18,19)13(4-8-25)23-15-11-3-7-21-9-12(11)22-14(24-15)10-1-5-20-6-2-10/h1-3,5-7,9,13,25H,4,8H2,(H,22,23,24)
Standard InChI Key: IAZHZBCGXPBBTK-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 |
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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: 349.32 | Molecular Weight (Monoisotopic): 349.1150 | AlogP: 2.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 3.31 | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.91 |
References
| 1. (2018) 6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, |
Source
Source(1):