ID: ALA4456650
Chembl Id: CHEMBL4456650
PubChem CID: 155525679
Max Phase: Preclinical
Molecular Formula: C21H18N4O3
Molecular Weight: 374.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(N)nn2C(=O)c2c(-c3ccccc3)noc2C)cc1
Standard InChI: InChI=1S/C21H18N4O3/c1-13-19(20(24-28-13)15-6-4-3-5-7-15)21(26)25-17(12-18(22)23-25)14-8-10-16(27-2)11-9-14/h3-12H,1-2H3,(H2,22,23)
Standard InChI Key: PICZDDYQXHMXMO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 374.40 | Molecular Weight (Monoisotopic): 374.1379 | AlogP: 3.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.69 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -0.97 |
| 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(1):
