| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4589539
Max Phase: Preclinical
Molecular Formula: C21H16F3N5
Molecular Weight: 395.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)C(Cc1ccccc1)Nc1nc(-c2ccncc2)nc2cnccc12
Standard InChI: InChI=1S/C21H16F3N5/c22-21(23,24)18(12-14-4-2-1-3-5-14)28-20-16-8-11-26-13-17(16)27-19(29-20)15-6-9-25-10-7-15/h1-11,13,18H,12H2,(H,27,28,29)
Standard InChI Key: RZKZFFWUWPPNTB-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: 395.39 | Molecular Weight (Monoisotopic): 395.1358 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 3.31 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.02 |
References
| 1. (2018) 6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, |
Source
Source(1):