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ID: ALA4853006
Max Phase: Preclinical
Molecular Formula: C22H17FN6O3
Molecular Weight: 432.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)c3n[nH]nc3-c3ccc(F)cc3)cc2)ccn1
Standard InChI: InChI=1S/C22H17FN6O3/c1-24-21(30)18-12-17(10-11-25-18)32-16-8-6-15(7-9-16)26-22(31)20-19(27-29-28-20)13-2-4-14(23)5-3-13/h2-12H,1H3,(H,24,30)(H,26,31)(H,27,28,29)
Standard InChI Key: OSSBWAGCUKRTSW-UHFFFAOYSA-N
Associated Targets(Human)
Homeodomain-interacting protein kinase 4 1718 Activities
Discoidin domain-containing receptor 2 2199 Activities
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Muscle, skeletal receptor tyrosine protein kinase 1511 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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Ephrin type-B receptor 2 1899 Activities
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NT-3 growth factor receptor 2338 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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Ephrin type-A receptor 6 366 Activities
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Serine/threonine-protein kinase RIPK2 1546 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Ephrin type-A receptor 8 790 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Serine/threonine-protein kinase SRPK3 1445 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 432.42 | Molecular Weight (Monoisotopic): 432.1346 | AlogP: 3.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.14 | CX Basic pKa: 3.03 | CX LogP: 2.90 | CX LogD: 2.89 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.35 |
References
| 1. (2020) Hipk inhibitors and methods of use thereof, |
Source
Source(1):