| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4455490
Max Phase: Preclinical
Molecular Formula: C22H27N5O
Molecular Weight: 377.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCn1nnc(-c2ccccc2)c1C(=O)Nc1ccc(N(CC)CC)cc1
Standard InChI: InChI=1S/C22H27N5O/c1-4-16-27-21(20(24-25-27)17-10-8-7-9-11-17)22(28)23-18-12-14-19(15-13-18)26(5-2)6-3/h7-15H,4-6,16H2,1-3H3,(H,23,28)
Standard InChI Key: RUEOXVNHMOBUFZ-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: 377.49 | Molecular Weight (Monoisotopic): 377.2216 | AlogP: 4.45 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.40 | CX LogP: 4.77 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.92 |
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):