| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4470379
Max Phase: Preclinical
Molecular Formula: C21H23FN4OS
Molecular Weight: 398.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C21H23FN4OS/c1-4-25(5-2)17-12-8-16(9-13-17)24-20(27)19-14-23-21(28-3)26(19)18-10-6-15(22)7-11-18/h6-14H,4-5H2,1-3H3,(H,24,27)
Standard InChI Key: HOQMEBWAGRXVQT-UHFFFAOYSA-N
Associated Targets(non-human)
Gata4 GATA4/NKX2-5 (206 Activities)
Nkx2-5 Homeobox protein Nkx-2.5 (120 Activities)
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Gata4 Transcription factor GATA-4 (136 Activities)
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COS-1 (266 Activities)
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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: 398.51 | Molecular Weight (Monoisotopic): 398.1577 | AlogP: 4.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.41 | CX LogP: 5.03 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -2.26 |
References
| 1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J.. (2019) Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators., 62 (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086] |
Source
Source(1):