| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5090033
Max Phase: Preclinical
Molecular Formula: C22H19N3O2
Molecular Weight: 357.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(-c2ccc3c(C(=O)Nc4ccccc4)n[nH]c3c2)c1
Standard InChI: InChI=1S/C22H19N3O2/c1-2-27-18-10-6-7-15(13-18)16-11-12-19-20(14-16)24-25-21(19)22(26)23-17-8-4-3-5-9-17/h3-14H,2H2,1H3,(H,23,26)(H,24,25)
Standard InChI Key: YNHMMPBOSVFCCJ-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 |
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Properties
| Molecular Weight: 357.41 | Molecular Weight (Monoisotopic): 357.1477 | AlogP: 4.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.69 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.52 |
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):