| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797004
Max Phase: Preclinical
Molecular Formula: C26H24N4O4
Molecular Weight: 456.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
Standard InChI: InChI=1S/C26H24N4O4/c1-5-23(31)28-21-8-6-7-15(2)24(21)29-22-10-9-19-20(14-27-26(19)30-22)25(32)16-11-17(33-3)13-18(12-16)34-4/h5-14H,1H2,2-4H3,(H,28,31)(H2,27,29,30)
Standard InChI Key: JDLIVVHDSGFJIL-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: 456.50 | Molecular Weight (Monoisotopic): 456.1798 | AlogP: 4.99 | #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: 12.53 | CX Basic pKa: 3.38 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -0.68 |
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):