| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270125
Max Phase: Preclinical
Molecular Formula: C23H20FN5O
Molecular Weight: 401.45
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)c1ccncc1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1
Standard InChI: InChI=1S/C23H20FN5O/c1-16(26-27-23(30)19-11-13-25-14-12-19)29-22(18-5-3-2-4-6-18)15-21(28-29)17-7-9-20(24)10-8-17/h2-14,22H,15H2,1H3,(H,27,30)/b26-16+
Standard InChI Key: IBRAYHGZVRBRCQ-WGOQTCKBSA-N
Associated Targets(Human)
5'-nucleotidase 622 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: 401.45 | Molecular Weight (Monoisotopic): 401.1652 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.81 | CX Basic pKa: 3.05 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.55 |
References
| 1. Cheng B, Yuan WE, Su J, Liu Y, Chen J.. (2018) Recent advances in small molecule based cancer immunotherapy., 157 [PMID:30125720] [10.1016/j.ejmech.2018.08.028] |
Source
Source(1):