| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3962343
Max Phase: Preclinical
Molecular Formula: C23H25ClN6O2
Molecular Weight: 452.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(C)C)cc3OC)ncc2Cl)c1
Standard InChI: InChI=1S/C23H25ClN6O2/c1-5-21(31)27-15-7-6-8-16(11-15)28-22-18(24)13-25-23(30-22)29-19-10-9-17(26-14(2)3)12-20(19)32-4/h5-14,26H,1H2,2-4H3,(H,27,31)(H2,25,28,29,30)
Standard InChI Key: IEZFFFOOLULQBR-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: 452.95 | Molecular Weight (Monoisotopic): 452.1728 | AlogP: 5.57 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.94 | CX Basic pKa: 5.74 | CX LogP: 4.89 | CX LogD: 4.88 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.41 |
References
| 1. (2016) Mutant-selective EGFR inhibitors and uses thereof, |
Source
Source(1):