ID: ALA5276596
Chembl Id: CHEMBL5276596
Max Phase: Preclinical
Molecular Formula: C18H14BrN3O
Molecular Weight: 368.23
Associated Items:
Canonical SMILES: O=C1NC=NC2C1C=C(c1ccc(Br)cc1)N2c1ccccc1
Standard InChI: InChI=1S/C18H14BrN3O/c19-13-8-6-12(7-9-13)16-10-15-17(20-11-21-18(15)23)22(16)14-4-2-1-3-5-14/h1-11,15,17H,(H,20,21,23)
Standard InChI Key: NBOABNHZJNYSAR-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: | 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: 368.23 | Molecular Weight (Monoisotopic): 367.0320 | AlogP: 3.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.65 | CX Basic pKa: 4.06 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -0.32 |
| 1. Wang Y, Qu C, Liu T, Wang C.. (2020) PFKFB3 inhibitors as potential anticancer agents: Mechanisms of action, current developments, and structure-activity relationships., 203 [PMID:32679452] [10.1016/j.ejmech.2020.112612] |
Source(1):
