ID: ALA5287505
Chembl Id: CHEMBL5287505
Max Phase: Preclinical
Molecular Formula: C16H13BrN4O
Molecular Weight: 357.21
Associated Items:
Canonical SMILES: Brc1cccc(Nc2ncnc3ccc4c(c23)OCCN4)c1
Standard InChI: InChI=1S/C16H13BrN4O/c17-10-2-1-3-11(8-10)21-16-14-12(19-9-20-16)4-5-13-15(14)22-7-6-18-13/h1-5,8-9,18H,6-7H2,(H,19,20,21)
Standard InChI Key: VWIVCSDSUXLBBD-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 357.21 | Molecular Weight (Monoisotopic): 356.0273 | AlogP: 3.94 | #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: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.00 |
| 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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