| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4467270
Max Phase: Preclinical
Molecular Formula: C19H18N2O2S
Molecular Weight: 338.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(NC(=O)c2noc3c2CCc2sccc2-3)cc1
Standard InChI: InChI=1S/C19H18N2O2S/c1-11(2)12-3-5-13(6-4-12)20-19(22)17-15-7-8-16-14(9-10-24-16)18(15)23-21-17/h3-6,9-11H,7-8H2,1-2H3,(H,20,22)
Standard InChI Key: LBLXTRVIKNEYPL-UHFFFAOYSA-N
Associated Targets(non-human)
Gata4 GATA4/NKX2-5 (206 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: 338.43 | Molecular Weight (Monoisotopic): 338.1089 | AlogP: 4.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.56 | CX Basic pKa: | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.63 |
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):