| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA89505
Max Phase: Preclinical
Molecular Formula: C23H27NO2
Molecular Weight: 349.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O
Standard InChI: InChI=1S/C23H27NO2/c1-22(2,3)17-12-14(13-18(20(17)25)23(4,5)6)11-16-15-9-7-8-10-19(15)24-21(16)26/h7-13,25H,1-6H3,(H,24,26)/b16-11-
Standard InChI Key: NUMNJHZZSGKINB-WJDWOHSUSA-N
Associated Targets(Human)
PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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Associated Targets(non-human)
Flt1 Vascular endothelial growth factor receptor 1 (61 Activities)
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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 |
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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: 349.47 | Molecular Weight (Monoisotopic): 349.2042 | AlogP: 5.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.09 | CX Basic pKa: | CX LogP: 6.05 | CX LogD: 6.05 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.07 |
References
| 1. Sun L, Tran N, Tang F, App H, Hirth P, McMahon G, Tang C.. (1998) Synthesis and biological evaluations of 3-substituted indolin-2-ones: a novel class of tyrosine kinase inhibitors that exhibit selectivity toward particular receptor tyrosine kinases., 41 (14): [PMID:9651163] [10.1021/jm980123i] |
| 2. Gundla R, Kazemi R, Sanam R, Muttineni R, Sarma JA, Dayam R, Neamati N.. (2008) Discovery of novel small-molecule inhibitors of human epidermal growth factor receptor-2: combined ligand and target-based approach., 51 (12): [PMID:18500794] [10.1021/jm7013875] |
Source
Source(1):