ID: ALA5267140
Chembl Id: CHEMBL5267140
Max Phase: Preclinical
Molecular Formula: C19H15F3N4O2
Molecular Weight: 388.35
Associated Items:
Canonical SMILES: CC(=O)N1CCOc2c1ccc1ncnc(Nc3cccc(C(F)(F)F)c3)c21
Standard InChI: InChI=1S/C19H15F3N4O2/c1-11(27)26-7-8-28-17-15(26)6-5-14-16(17)18(24-10-23-14)25-13-4-2-3-12(9-13)19(20,21)22/h2-6,9-10H,7-8H2,1H3,(H,23,24,25)
Standard InChI Key: XEDJNMORJJJSML-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: 388.35 | Molecular Weight (Monoisotopic): 388.1147 | AlogP: 4.14 | #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: 4.66 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.45 |
| 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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