| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4789550
Max Phase: Preclinical
Molecular Formula: C25H28N4O4
Molecular Weight: 448.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NC1CCCCC1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
Standard InChI: InChI=1S/C25H28N4O4/c1-4-23(30)28-21-8-6-5-7-20(21)27-22-10-9-18-19(14-26-25(18)29-22)24(31)15-11-16(32-2)13-17(12-15)33-3/h4,9-14,20-21H,1,5-8H2,2-3H3,(H,28,30)(H2,26,27,29)
Standard InChI Key: RNWADKFDCRHTAR-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 448.52 | Molecular Weight (Monoisotopic): 448.2111 | AlogP: 3.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.56 | CX Basic pKa: 4.39 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.24 |
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):