| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5085478
Max Phase: Preclinical
Molecular Formula: C23H21FN4O
Molecular Weight: 388.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c2)c(F)c1
Standard InChI: InChI=1S/C23H21FN4O/c24-21-14-18(29)6-8-19(21)16-3-7-20-22(13-16)26-27-23(20)15-1-4-17(5-2-15)28-11-9-25-10-12-28/h1-8,13-14,25,29H,9-12H2,(H,26,27)
Standard InChI Key: QTPVWHQITHNCPL-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: 388.45 | Molecular Weight (Monoisotopic): 388.1699 | AlogP: 4.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.18 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.44 | CX Basic pKa: 9.07 | CX LogP: 3.69 | CX LogD: 2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.88 |
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):