| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4514706
Max Phase: Preclinical
Molecular Formula: C23H21N3O4
Molecular Weight: 403.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(=O)OCCCCC#N)cc1
Standard InChI: InChI=1S/C23H21N3O4/c1-16-20(21(26-30-16)17-8-4-2-5-9-17)22(27)25-19-12-10-18(11-13-19)23(28)29-15-7-3-6-14-24/h2,4-5,8-13H,3,6-7,15H2,1H3,(H,25,27)
Standard InChI Key: JCHACKURLGMFFB-UHFFFAOYSA-N
Associated Targets(non-human)
Gata4 GATA4/NKX2-5 (206 Activities)
Gata4 Transcription factor GATA-4 (136 Activities)
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Nkx2-5 Homeobox protein Nkx-2.5 (120 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 |
|---|
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: 403.44 | Molecular Weight (Monoisotopic): 403.1532 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.27 |
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):