| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5088461
Max Phase: Preclinical
Molecular Formula: C22H27N3O
Molecular Weight: 349.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(-c2ccc3c(NCC4CCCCC4)n[nH]c3c2)c1
Standard InChI: InChI=1S/C22H27N3O/c1-2-26-19-10-6-9-17(13-19)18-11-12-20-21(14-18)24-25-22(20)23-15-16-7-4-3-5-8-16/h6,9-14,16H,2-5,7-8,15H2,1H3,(H2,23,24,25)
Standard InChI Key: ZKBZVOXFMZGFOB-UHFFFAOYSA-N
Associated Targets(Human)
Fibroblast growth factor receptor 2 3405 Activities
Fibroblast growth factor receptor 1 9149 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Fibroblast growth factor receptor 3 7811 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: Unknown | 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 |
|---|
Properties
| Molecular Weight: 349.48 | Molecular Weight (Monoisotopic): 349.2154 | AlogP: 5.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.94 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.33 | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -0.99 |
References
| 1. Turner LD, Trinh CH, Hubball RA, Orritt KM, Lin CC, Burns JE, Knowles MA, Fishwick CWG.. (2022) From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor., 65 (2.0): [PMID:34780700] [10.1021/acs.jmedchem.1c01163] |
Source
Source(1):