ID: ALA4456676
Chembl Id: CHEMBL4456676
Cas Number: 851053-64-0
PubChem CID: 58880626
Max Phase: Preclinical
Molecular Formula: C19H14N2
Molecular Weight: 270.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
Standard InChI: InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H
Standard InChI Key: LETMYYZWCFHZLY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 270.33 | Molecular Weight (Monoisotopic): 270.1157 | AlogP: 4.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.40 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: -1.38 |
| 1. Quattrini L, Gelardi ELM, Coviello V, Sartini S, Ferraris DM, Mori M, Nakano I, Garavaglia S, La Motta C.. (2020) Imidazo[1,2-a]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells., 63 (9): [PMID:32223240] [10.1021/acs.jmedchem.9b01910] |
| 2. Quattrini L, Gelardi ELM, Petrarolo G, Colombo G, Ferraris DM, Picarazzi F, Rizzi M, Garavaglia S, La Motta C.. (2020) Progress in the Field of Aldehyde Dehydrogenase Inhibitors: Novel Imidazo[1,2-a]pyridines against the 1A Family., 11 (5): [PMID:32435412] [10.1021/acsmedchemlett.9b00686] |
Source(1):
