ID: ALA4450023
Chembl Id: CHEMBL4450023
PubChem CID: 155521184
Max Phase: Preclinical
Molecular Formula: C20H15ClN2O
Molecular Weight: 334.81
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cccc(-c2cn3cc(-c4ccc(Cl)cc4)ccc3n2)c1
Standard InChI: InChI=1S/C20H15ClN2O/c1-24-18-4-2-3-15(11-18)19-13-23-12-16(7-10-20(23)22-19)14-5-8-17(21)9-6-14/h2-13H,1H3
Standard InChI Key: FVKJGHXZHOGCGZ-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 334.81 | Molecular Weight (Monoisotopic): 334.0873 | AlogP: 5.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.39 | CX LogP: 4.89 | CX LogD: 4.88 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -1.57 |
| 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] |
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