| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5266317
Max Phase: Preclinical
Molecular Formula: C20H21N5O3
Molecular Weight: 379.42
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3C3CCOCC3)c(C)c2c1
Standard InChI: InChI=1S/C20H21N5O3/c1-10-3-4-14-13(9-10)11(2)18(28-14)17-15-16(20(26)23-22-19(15)21)24-25(17)12-5-7-27-8-6-12/h3-4,9,12H,5-8H2,1-2H3,(H2,21,22)(H,23,26)
Standard InChI Key: YZPGIHAMJDVQOA-UHFFFAOYSA-N
Associated Targets(Human)
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
SNU-16 (476 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: | 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: 379.42 | Molecular Weight (Monoisotopic): 379.1644 | AlogP: 3.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.74 | CX Basic pKa: 0.85 | CX LogP: 1.63 | CX LogD: 1.62 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -0.69 |
References
| 1. Li C, Dai Y, Kong X, Wang B, Peng X, Wu H, Shen Y, Yang Y, Ji Y, Wang D, Li S, Li X, Shi Y, Geng M, Zheng M, Ai J, Liu H.. (2023) Structural Optimization of Fibroblast Growth Factor Receptor Inhibitors for Treating Solid Tumors., 66 (5): [PMID:36802596] [10.1021/acs.jmedchem.2c01507] |
Source
Source(1):