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ID: ALA86944
Max Phase: Preclinical
Molecular Formula: C20H19BrClNO2
Molecular Weight: 420.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(Br)cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
Standard InChI: InChI=1S/C20H19BrClNO2/c1-20(2,3)15-8-11(9-16(21)18(15)25-4)7-14-13-10-12(22)5-6-17(13)23-19(14)24/h5-10H,1-4H3,(H,23,24)/b14-7-
Standard InChI Key: NWSAURDZWOHHFM-AUWJEWJLSA-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)
Kdr Vascular endothelial growth factor receptor 2 (134 Activities)
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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: 420.73 | Molecular Weight (Monoisotopic): 419.0288 | AlogP: 5.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.29 | CX Basic pKa: | CX LogP: 6.03 | CX LogD: 6.03 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.50 |
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. Vieth M, Cummins DJ.. (2000) DoMCoSAR: a novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors., 43 (16): [PMID:10956210] [10.1021/jm990609e] |
Source
Source(1):