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ID: ALA4573705
Max Phase: Preclinical
Molecular Formula: C15H19N3OS
Molecular Weight: 289.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(c1ccc(NC(=O)c2cnsc2)cc1)C(C)C
Standard InChI: InChI=1S/C15H19N3OS/c1-4-18(11(2)3)14-7-5-13(6-8-14)17-15(19)12-9-16-20-10-12/h5-11H,4H2,1-3H3,(H,17,19)
Standard InChI Key: ZAJXIXCPAWYANV-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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Gata4 GATA4/NKX2-5 (19 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: 289.40 | Molecular Weight (Monoisotopic): 289.1249 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.42 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.80 |
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):