| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4466005
Max Phase: Preclinical
Molecular Formula: C24H17N3O5
Molecular Weight: 427.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2onc(C)c2C(=O)Nc2ccc3oc(-c4ccccc4)cc(=O)c3c2)no1
Standard InChI: InChI=1S/C24H17N3O5/c1-13-10-18(27-31-13)23-22(14(2)26-32-23)24(29)25-16-8-9-20-17(11-16)19(28)12-21(30-20)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,29)
Standard InChI Key: PIWQUIOZQYWJQX-UHFFFAOYSA-N
Associated Targets(non-human)
Nkx2-5 Homeobox protein Nkx-2.5 (120 Activities)
Gata4 Transcription factor GATA-4 (136 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 427.42 | Molecular Weight (Monoisotopic): 427.1168 | AlogP: 4.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.08 |
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):