| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4542352
Max Phase: Preclinical
Molecular Formula: C28H28ClN3O5
Molecular Weight: 522.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[N+](O)(CC)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1.O=C([O-])c1cccc(Cl)c1
Standard InChI: InChI=1S/C21H23N3O3.C7H5ClO2/c1-4-24(26,5-2)18-13-11-17(12-14-18)22-21(25)19-15(3)27-23-20(19)16-9-7-6-8-10-16;8-6-3-1-2-5(4-6)7(9)10/h6-14,26H,4-5H2,1-3H3;1-4H,(H,9,10)
Standard InChI Key: SZXMVFYSQZYOGE-UHFFFAOYSA-N
Associated Targets(non-human)
COS-1 266 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: 522.00 | Molecular Weight (Monoisotopic): 521.1717 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
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):