| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4582089
Max Phase: Preclinical
Molecular Formula: C17H15N5O2
Molecular Weight: 321.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1
Standard InChI: InChI=1S/C17H15N5O2/c23-16(24)17(5-1-6-17)22-15-12-4-9-19-10-13(12)20-14(21-15)11-2-7-18-8-3-11/h2-4,7-10H,1,5-6H2,(H,23,24)(H,20,21,22)
Standard InChI Key: SSJDFYPBHPQTFR-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: 321.34 | Molecular Weight (Monoisotopic): 321.1226 | AlogP: 2.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.89 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.05 | CX Basic pKa: 3.94 | CX LogP: 1.27 | CX LogD: -1.45 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -0.84 |
References
| 1. (2018) 6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, |
Source
Source(1):