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ID: ALA4797818
Max Phase: Preclinical
Molecular Formula: C22H20N6O3
Molecular Weight: 416.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1ccccc1Nc1ncc2c(-c3cc(OC)cc(OC)c3)n[nH]c2n1
Standard InChI: InChI=1S/C22H20N6O3/c1-4-19(29)24-17-7-5-6-8-18(17)25-22-23-12-16-20(27-28-21(16)26-22)13-9-14(30-2)11-15(10-13)31-3/h4-12H,1H2,2-3H3,(H,24,29)(H2,23,25,26,27,28)
Standard InChI Key: HHQZPBLOWHSYQJ-UHFFFAOYSA-N
Associated Targets(Human)
Hep 3B2 2332 Activities
Fibroblast growth factor receptor 4 3668 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 |
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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: 416.44 | Molecular Weight (Monoisotopic): 416.1597 | AlogP: 3.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 2.01 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.97 |
References
| 1. Jin Q,Zhang D,Gao M,Jiang C,Zhang J. (2021) Pyrrolo[2,3-b]pyridine-3-one derivatives as novel fibroblast growth factor receptor 4 inhibitors for the treatment of hepatocellular carcinoma., 29 [PMID:33218898] [10.1016/j.bmc.2020.115862] |
Source
Source(1):