| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4565580
Max Phase: Preclinical
Molecular Formula: C14H13F3N6
Molecular Weight: 322.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCNc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12
Standard InChI: InChI=1S/C14H13F3N6/c1-2-4-19-12-8-3-5-18-7-10(8)21-13(22-12)9-6-20-23-11(9)14(15,16)17/h3,5-7H,2,4H2,1H3,(H,20,23)(H,19,21,22)
Standard InChI Key: GTDNROOVOBKLDL-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: 322.29 | Molecular Weight (Monoisotopic): 322.1154 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.69 | CX Basic pKa: 2.20 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -1.75 |
References
| 1. (2018) 6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, |
Source
Source(1):