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ID: ALA5286368
Max Phase: Preclinical
Molecular Formula: C24H26ClFN6O2
Molecular Weight: 484.96
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCC(=O)N2CCOc3c2ccc2ncnc(Nc4ccc(F)c(Cl)c4)c32)CC1
Standard InChI: InChI=1S/C24H26ClFN6O2/c1-30-8-10-31(11-9-30)7-6-21(33)32-12-13-34-23-20(32)5-4-19-22(23)24(28-15-27-19)29-16-2-3-18(26)17(25)14-16/h2-5,14-15H,6-13H2,1H3,(H,27,28,29)
Standard InChI Key: GVBXPKCAHFAKIP-UHFFFAOYSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
NCI-H1563 (127 Activities)
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NCI-H1975 (4994 Activities)
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16HBE14o- (68 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 484.96 | Molecular Weight (Monoisotopic): 484.1790 | AlogP: 3.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.06 | CX LogP: 2.95 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.59 | Np Likeness Score: -1.80 |
References
| 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] |
Source
Source(1):