ID: ALA4522224
Chembl Id: CHEMBL4522224
PubChem CID: 155543075
Max Phase: Preclinical
Molecular Formula: C20H22F2N4
Molecular Weight: 356.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(CC)c1ccc(NCc2c[nH]nc2-c2cc(F)cc(F)c2)cc1
Standard InChI: InChI=1S/C20H22F2N4/c1-3-26(4-2)19-7-5-18(6-8-19)23-12-15-13-24-25-20(15)14-9-16(21)11-17(22)10-14/h5-11,13,23H,3-4,12H2,1-2H3,(H,24,25)
Standard InChI Key: SYBSZYJUSXXLTH-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: 356.42 | Molecular Weight (Monoisotopic): 356.1813 | AlogP: 4.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 43.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.45 | CX LogP: 4.61 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.90 |
| 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] |
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