| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593791
Max Phase: Preclinical
Molecular Formula: C21H17N3O4
Molecular Weight: 375.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(=O)OCCC#N)cc1
Standard InChI: InChI=1S/C21H17N3O4/c1-14-18(19(24-28-14)15-6-3-2-4-7-15)20(25)23-17-10-8-16(9-11-17)21(26)27-13-5-12-22/h2-4,6-11H,5,13H2,1H3,(H,23,25)
Standard InChI Key: CIKMSVFWVSERJB-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: 375.38 | Molecular Weight (Monoisotopic): 375.1219 | AlogP: 3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.48 |
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):