| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3956925
Max Phase: Preclinical
Molecular Formula: C26H26F3N7O3
Molecular Weight: 541.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(C(C)=O)C4)cc3OC)ncc2C(F)(F)F)c1
Standard InChI: InChI=1S/C26H26F3N7O3/c1-4-23(38)32-16-6-5-7-17(10-16)33-24-20(26(27,28)29)12-30-25(35-24)34-21-9-8-18(11-22(21)39-3)31-19-13-36(14-19)15(2)37/h4-12,19,31H,1,13-14H2,2-3H3,(H,32,38)(H2,30,33,34,35)
Standard InChI Key: GNIFAULXFNJRKN-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor 487 Activities
Epidermal growth factor receptor erbB1 33727 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 541.53 | Molecular Weight (Monoisotopic): 541.2049 | AlogP: 4.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 120.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 4.78 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -1.31 |
References
| 1. (2016) Mutant-selective EGFR inhibitors and uses thereof, |
Source
Source(1):