| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4458072
Max Phase: Preclinical
Molecular Formula: C24H23N3
Molecular Weight: 353.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
Standard InChI: InChI=1S/C24H23N3/c1-24(2,3)18-12-9-13-19(16-18)25-23-20-14-7-8-15-21(20)26-22(27-23)17-10-5-4-6-11-17/h4-16H,1-3H3,(H,25,26,27)
Standard InChI Key: YSNUUAYHDXLGOA-UHFFFAOYSA-N
Associated Targets(Human)
ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 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: 353.47 | Molecular Weight (Monoisotopic): 353.1892 | AlogP: 6.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.21 | CX LogP: 7.30 | CX LogD: 7.30 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -1.47 |
References
| 1. Krapf MK, Wiese M.. (2016) Synthesis and Biological Evaluation of 4-Anilino-quinazolines and -quinolines as Inhibitors of Breast Cancer Resistance Protein (ABCG2)., 59 (11): [PMID:27148793] [10.1021/acs.jmedchem.6b00330] |
| 2. He ZX, Zhao TQ, Gong YP, Zhang X, Ma LY, Liu HM.. (2020) Pyrimidine: A promising scaffold for optimization to develop the inhibitors of ABC transporters., 200 [PMID:32497962] [10.1016/j.ejmech.2020.112458] |
Source
Source(1):