| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4454617
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N(Cc1ccc(N(C)C)cc1)c1c(-c2ccccc2)noc1C
Standard InChI: InChI=1S/C21H23N3O2/c1-15-21(20(22-26-15)18-8-6-5-7-9-18)24(16(2)25)14-17-10-12-19(13-11-17)23(3)4/h5-13H,14H2,1-4H3
Standard InChI Key: LSDSVYZSHFRXJT-UHFFFAOYSA-N
Associated Targets(non-human)
Gata4 GATA4/NKX2-5 (206 Activities)
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: 349.43 | Molecular Weight (Monoisotopic): 349.1790 | AlogP: 4.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.85 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -1.39 |
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):