ID: ALA5269684
Chembl Id: CHEMBL5269684
Max Phase: Preclinical
Molecular Formula: C18H14ClFN4O2
Molecular Weight: 372.79
Associated Items:
Canonical SMILES: CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(F)c(Cl)c3)c21
Standard InChI: InChI=1S/C18H14ClFN4O2/c1-10(25)24-6-7-26-17-15(24)5-4-14-16(17)18(22-9-21-14)23-11-2-3-13(20)12(19)8-11/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)
Standard InChI Key: PWEZSVZZNYVITA-UHFFFAOYSA-N
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| 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 |
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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: 372.79 | Molecular Weight (Monoisotopic): 372.0789 | AlogP: 3.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.67 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -1.73 |
| 1. Qin X, Liu P, Li Y, Hu L, Liao Y, Cao T, Yang L.. (2023) Design, synthesis and biological evaluation of novel 3,4-dihydro-2H-[1,4]oxazino [2,3-f]quinazolin derivatives as EGFR-TKIs., 80 [PMID:36509365] [10.1016/j.bmcl.2022.129104] |
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