ID: ALA4536638
Chembl Id: CHEMBL4536638
PubChem CID: 39117855
Max Phase: Preclinical
Molecular Formula: C20H22N4O
Molecular Weight: 334.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(CC)c1ccc(NC(=O)c2c[nH]nc2-c2ccccc2)cc1
Standard InChI: InChI=1S/C20H22N4O/c1-3-24(4-2)17-12-10-16(11-13-17)22-20(25)18-14-21-23-19(18)15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3,(H,21,23)(H,22,25)
Standard InChI Key: BRDBUUHDKMXPEN-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: 334.42 | Molecular Weight (Monoisotopic): 334.1794 | AlogP: 4.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.00 | CX Basic pKa: 5.42 | CX LogP: 4.22 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.89 |
| 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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