| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2426286
Max Phase: Preclinical
Molecular Formula: C21H17ClN6O2
Molecular Weight: 420.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c1
Standard InChI: InChI=1S/C21H17ClN6O2/c1-3-19(29)25-13-7-8-18(30-2)16(10-13)26-21-23-12-15(22)20(27-21)14-11-24-28-9-5-4-6-17(14)28/h3-12H,1H2,2H3,(H,25,29)(H,23,26,27)
Standard InChI Key: ZHNZZAFDNOFVRY-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Epidermal growth factor receptor 487 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: 420.86 | Molecular Weight (Monoisotopic): 420.1102 | AlogP: 4.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 1.30 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.60 |
References
| 1. Ward RA, Anderton MJ, Ashton S, Bethel PA, Box M, Butterworth S, Colclough N, Chorley CG, Chuaqui C, Cross DA, Dakin LA, Debreczeni JÉ, Eberlein C, Finlay MR, Hill GB, Grist M, Klinowska TC, Lane C, Martin S, Orme JP, Smith P, Wang F, Waring MJ.. (2013) Structure- and reactivity-based development of covalent inhibitors of the activating and gatekeeper mutant forms of the epidermal growth factor receptor (EGFR)., 56 (17): [PMID:23930994] [10.1021/jm400822z] |
Source
Source(1):