ID: ALA5280531
Chembl Id: CHEMBL5280531
Max Phase: Preclinical
Molecular Formula: C17H13F3N4O
Molecular Weight: 346.31
Associated Items:
Canonical SMILES: FC(F)(F)c1cccc(Nc2ncnc3ccc4c(c23)OCCN4)c1
Standard InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)10-2-1-3-11(8-10)24-16-14-12(22-9-23-16)4-5-13-15(14)25-7-6-21-13/h1-5,8-9,21H,6-7H2,(H,22,23,24)
Standard InChI Key: KNRLWPPWHZQLNT-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: 346.31 | Molecular Weight (Monoisotopic): 346.1041 | AlogP: 4.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.16 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.18 |
| 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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