| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472534
Max Phase: Preclinical
Molecular Formula: C18H17FN4
Molecular Weight: 308.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C18H17FN4/c1-23(2)17-9-7-16(8-10-17)20-11-14-12-21-22-18(14)13-3-5-15(19)6-4-13/h3-12H,1-2H3,(H,21,22)/b20-11+
Standard InChI Key: LPIAZFVJRVLOKG-RGVLZGJSSA-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: 308.36 | Molecular Weight (Monoisotopic): 308.1437 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.28 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.23 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.94 |
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):