| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5268467
Max Phase: Preclinical
Molecular Formula: C20H20N6O3
Molecular Weight: 392.42
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCn1nc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21
Standard InChI: InChI=1S/C20H20N6O3/c1-4-17(27)22-7-8-26-20-18(19(21)23-12-24-20)16(25-26)6-5-13-9-14(28-2)11-15(10-13)29-3/h4,9-12H,1,7-8H2,2-3H3,(H,22,27)(H2,21,23,24)
Standard InChI Key: JKAIRYVBMOVQIY-UHFFFAOYSA-N
Associated Targets(Human)
Fibroblast growth factor receptor 2 3405 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SNU-16 476 Activities
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SNU1 253 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: 392.42 | Molecular Weight (Monoisotopic): 392.1597 | AlogP: 1.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.60 | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -0.83 |
References
| 1. Ito S, Otsuki S, Ohsawa H, Hirano A, Kazuno H, Yamashita S, Egami K, Shibata Y, Yamamiya I, Yamashita F, Kodama Y, Funabashi K, Kazuno H, Komori T, Suzuki S, Sootome H, Hirai H, Sagara T.. (2023) Discovery of Futibatinib: The First Covalent FGFR Kinase Inhibitor in Clinical Use., 14 (4): [PMID:37077386] [10.1021/acsmedchemlett.3c00006] |
Source
Source(1):