| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3967836
Max Phase: Preclinical
Molecular Formula: C29H32F3N7O4
Molecular Weight: 599.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(C(=O)OC(C)(C)C)C4)cc3OC)ncc2C(F)(F)F)c1
Standard InChI: InChI=1S/C29H32F3N7O4/c1-6-24(40)35-17-8-7-9-18(12-17)36-25-21(29(30,31)32)14-33-26(38-25)37-22-11-10-19(13-23(22)42-5)34-20-15-39(16-20)27(41)43-28(2,3)4/h6-14,20,34H,1,15-16H2,2-5H3,(H,35,40)(H2,33,36,37,38)
Standard InChI Key: UDVRGRBOAMOTGS-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 |
|---|
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: 599.61 | Molecular Weight (Monoisotopic): 599.2468 | AlogP: 6.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 129.74 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 4.47 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -1.31 |
References
| 1. (2016) Mutant-selective EGFR inhibitors and uses thereof, |
Source
Source(1):