| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4589113
Max Phase: Preclinical
Molecular Formula: C18H21N5O2S
Molecular Weight: 371.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CCS(C)(=O)=O)Nc1nc(-c2ccncc2)nc2cnccc12
Standard InChI: InChI=1S/C18H21N5O2S/c1-18(2,7-11-26(3,24)25)23-17-14-6-10-20-12-15(14)21-16(22-17)13-4-8-19-9-5-13/h4-6,8-10,12H,7,11H2,1-3H3,(H,21,22,23)
Standard InChI Key: QDAKMSNBCYZPNH-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: 371.47 | Molecular Weight (Monoisotopic): 371.1416 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.31 | CX LogP: 0.91 | CX LogD: 0.91 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.17 |
References
| 1. (2018) 6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, |
Source
Source(1):