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ID: ALA88405
Max Phase: Preclinical
Molecular Formula: C20H18BrN3O2
Molecular Weight: 412.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccc(Br)cc43)cc2)CC1
Standard InChI: InChI=1S/C20H18BrN3O2/c21-15-3-6-19-17(12-15)18(20(26)22-19)11-14-1-4-16(5-2-14)24-9-7-23(13-25)8-10-24/h1-6,11-13H,7-10H2,(H,22,26)/b18-11-
Standard InChI Key: BWIHZZBWTTUUMW-WQRHYEAKSA-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: 412.29 | Molecular Weight (Monoisotopic): 411.0582 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.28 | CX Basic pKa: 3.04 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.92 |
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):