| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4095473
Max Phase: Preclinical
Molecular Formula: C16H17NO3S
Molecular Weight: 303.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)COC(=O)c1ccc(NC(=O)c2cccs2)cc1
Standard InChI: InChI=1S/C16H17NO3S/c1-11(2)10-20-16(19)12-5-7-13(8-6-12)17-15(18)14-4-3-9-21-14/h3-9,11H,10H2,1-2H3,(H,17,18)
Standard InChI Key: DHOXGBMDKCUQSL-UHFFFAOYSA-N
Associated Targets(non-human)
Gata4 GATA4/NKX2-5 (19 Activities)
Gata4 GATA4/NKX2-5 (206 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 303.38 | Molecular Weight (Monoisotopic): 303.0929 | AlogP: 3.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -1.68 |
References
| 1. Välimäki MJ, Tölli MA, Kinnunen SM, Aro J, Serpi R, Pohjolainen L, Talman V, Poso A, Ruskoaho HJ.. (2017) Discovery of Small Molecules Targeting the Synergy of Cardiac Transcription Factors GATA4 and NKX2-5., 60 (18): [PMID:28858485] [10.1021/acs.jmedchem.7b00816] |
Source
Source(1):