| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4455028
Max Phase: Preclinical
Molecular Formula: C20H24N4O3
Molecular Weight: 368.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(c1ccc(NC(=O)c2c(C)noc2-c2cc(C)on2)cc1)C(C)C
Standard InChI: InChI=1S/C20H24N4O3/c1-6-24(12(2)3)16-9-7-15(8-10-16)21-20(25)18-14(5)22-27-19(18)17-11-13(4)26-23-17/h7-12H,6H2,1-5H3,(H,21,25)
Standard InChI Key: IMBNQDUCKAJZPD-UHFFFAOYSA-N
Associated Targets(non-human)
Gata4 Transcription factor GATA-4 (136 Activities)
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: 368.44 | Molecular Weight (Monoisotopic): 368.1848 | AlogP: 4.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 5.42 | CX LogP: 3.32 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -1.96 |
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):