| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1214783
Max Phase: Preclinical
Molecular Formula: C20H17FN2O4
Molecular Weight: 368.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)CCC2
Standard InChI: InChI=1S/C20H17FN2O4/c21-10-4-6-14-12(8-10)13(20(27)23-14)9-16-11(5-7-18(25)26)19-15(22-16)2-1-3-17(19)24/h4,6,8-9,22H,1-3,5,7H2,(H,23,27)(H,25,26)/b13-9-
Standard InChI Key: WMBHFEGLMDPHMG-LCYFTJDESA-N
Associated Targets(Human)
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 368.36 | Molecular Weight (Monoisotopic): 368.1172 | AlogP: 3.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.26 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: -0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -0.43 |
References
| 1. Chiang CC, Lin YH, Lin SF, Lai CL, Liu C, Wei WY, Yang SC, Wang RW, Teng LW, Chuang SH, Chang JM, Yuan TT, Lee YS, Chen P, Chi WK, Yang JY, Huang HJ, Liao CB, Huang JJ.. (2010) Discovery of pyrrole-indoline-2-ones as Aurora kinase inhibitors with a different inhibition profile., 53 (16): [PMID:20681538] [10.1021/jm1001869] |
| 2. Liang Q, Wang J, Zhao L, Hou J, Hu Y, Shi J.. (2021) Recent advances of dual FGFR inhibitors as a novel therapy for cancer., 214 [PMID:33556787] [10.1016/j.ejmech.2021.113205] |
Source
Source(1):