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ID: ALA5177673
Max Phase: Preclinical
Molecular Formula: C32H28N6O2
Molecular Weight: 528.62
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncccc4c3)cc2)n(-c2ccc3ncccc3c2)n1
Standard InChI: InChI=1S/C32H28N6O2/c1-32(2,3)29-20-30(38(37-29)24-10-14-27-21(18-24)6-4-16-33-27)36-31(39)35-23-8-11-25(12-9-23)40-26-13-15-28-22(19-26)7-5-17-34-28/h4-20H,1-3H3,(H2,35,36,39)
Standard InChI Key: MCPVQJIWQOAKGR-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase RAF 4169 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
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Ephrin type-A receptor 2 3499 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Tyrosine-protein kinase FGR 1748 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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K562 73714 Activities
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Tyrosine-protein kinase ABL2 1851 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Associated Targets(non-human)
BaF3 4657 Activities
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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 |
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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: 528.62 | Molecular Weight (Monoisotopic): 528.2274 | AlogP: 7.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.48 | CX Basic pKa: 4.93 | CX LogP: 7.04 | CX LogD: 7.04 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -1.51 |
References
| 1. Phadke S, Lopez-Barcons L, Vandecan N, Wu Z, Johnson TK, Lachacz EJ, Merajver SD, Soellner MB.. (2022) Insights into the modular design of kinase inhibitors and application to Abl and Axl., 13 (1.0): [PMID:35224497] [10.1039/d1md00296a] |
Source
Source(1):