| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4449660
Max Phase: Preclinical
Molecular Formula: C21H21N3O2
Molecular Weight: 347.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(-n2c(=O)c3c(C)onc3c3ccccc32)cc1
Standard InChI: InChI=1S/C21H21N3O2/c1-4-23(5-2)15-10-12-16(13-11-15)24-18-9-7-6-8-17(18)20-19(21(24)25)14(3)26-22-20/h6-13H,4-5H2,1-3H3
Standard InChI Key: LKBNZWZVXBEUMK-UHFFFAOYSA-N
Associated Targets(non-human)
Nkx2-5 Homeobox protein Nkx-2.5 (120 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: 347.42 | Molecular Weight (Monoisotopic): 347.1634 | AlogP: 4.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.11 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -1.47 |
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):