ID: ALA4439698
Chembl Id: CHEMBL4439698
PubChem CID: 155514008
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(CC)c1ccc(/C=N/c2c(-c3ccccc3)noc2C)c(O)c1
Standard InChI: InChI=1S/C21H23N3O2/c1-4-24(5-2)18-12-11-17(19(25)13-18)14-22-20-15(3)26-23-21(20)16-9-7-6-8-10-16/h6-14,25H,4-5H2,1-3H3/b22-14+
Standard InChI Key: MILOZHNFGMGHCE-HYARGMPZSA-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: 349.43 | Molecular Weight (Monoisotopic): 349.1790 | AlogP: 4.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.98 | CX Basic pKa: 4.22 | CX LogP: 4.96 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.19 |
| 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):
