| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218863
Max Phase: Preclinical
Molecular Formula: C21H18N6O3
Molecular Weight: 402.41
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3cnccc3OC)n2)cc1
Standard InChI: InChI=1S/C21H18N6O3/c1-29-15-9-7-14(8-10-15)21(28)23-17-6-4-3-5-16(17)20-24-26-27(25-20)18-13-22-12-11-19(18)30-2/h3-13H,1-2H3,(H,23,28)
Standard InChI Key: BQNNSQDTGKIUCY-UHFFFAOYSA-N
Associated Targets(Human)
ATP-binding cassette sub-family G member 2 4927 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 402.41 | Molecular Weight (Monoisotopic): 402.1440 | AlogP: 2.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.05 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.85 | CX LogP: 3.13 | CX LogD: 3.12 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.56 |
References
| 1. Moinul M, Amin SA, Jha T, Gayen S.. (2022) Updated chemical scaffolds of ABCG2 inhibitors and their structure-inhibition relationships for future development., 241 [PMID:35944339] [10.1016/j.ejmech.2022.114628] |
Source
Source(1):