ID: ALA5288450
Chembl Id: CHEMBL5288450
Max Phase: Preclinical
Molecular Formula: C17H13FN4O
Molecular Weight: 308.32
Associated Items:
Canonical SMILES: Cc1nn(-c2nc3cc(F)ccc3[nH]2)c(O)c1-c1ccccc1
Standard InChI: InChI=1S/C17H13FN4O/c1-10-15(11-5-3-2-4-6-11)16(23)22(21-10)17-19-13-8-7-12(18)9-14(13)20-17/h2-9,23H,1H3,(H,19,20)
Standard InChI Key: YZHVUVKWYVDDEM-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: 308.32 | Molecular Weight (Monoisotopic): 308.1073 | AlogP: 3.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.73 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.38 | CX Basic pKa: 4.17 | CX LogP: 3.55 | CX LogD: 2.26 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -1.60 |
| 1. Perry GS, Das M, Woon ECY.. (2021) Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets., 64 (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694] |
Source(1):
