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ID: ALA4469226
Max Phase: Preclinical
Molecular Formula: C24H29N3O2
Molecular Weight: 391.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)N(Cc1ccc(N(CC)CC)cc1)c1c(-c2ccccc2)noc1C
Standard InChI: InChI=1S/C24H29N3O2/c1-5-22(28)27(17-19-13-15-21(16-14-19)26(6-2)7-3)24-18(4)29-25-23(24)20-11-9-8-10-12-20/h8-16H,5-7,17H2,1-4H3
Standard InChI Key: XKXMWGVMYPTMMW-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: 391.52 | Molecular Weight (Monoisotopic): 391.2260 | AlogP: 5.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.69 | CX LogP: 4.92 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.50 |
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):