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ID: ALA4870763
Max Phase: Preclinical
Molecular Formula: C24H16F4N4O3S
Molecular Weight: 516.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(C(F)(F)F)sc3-c3ccc(F)cc3)cc2)ccn1
Standard InChI: InChI=1S/C24H16F4N4O3S/c1-29-21(33)18-12-17(10-11-30-18)35-16-8-6-15(7-9-16)31-22(34)19-20(13-2-4-14(25)5-3-13)36-23(32-19)24(26,27)28/h2-12H,1H3,(H,29,33)(H,31,34)
Standard InChI Key: UXWOHUGVMXQDJV-UHFFFAOYSA-N
Associated Targets(Human)
Homeodomain-interacting protein kinase 4 1718 Activities
Muscle, skeletal receptor tyrosine protein kinase 1511 Activities
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Ephrin type-A receptor 8 790 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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Proto-oncogene tyrosine-protein kinase MER 2687 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Ephrin type-B receptor 4 3198 Activities
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Ephrin type-A receptor 6 366 Activities
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Tyrosine-protein kinase ABL2 1851 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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Ephrin type-A receptor 1 1040 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Ephrin type-B receptor 3 1881 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: 516.48 | Molecular Weight (Monoisotopic): 516.0879 | AlogP: 5.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 3.03 | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -1.32 |
References
| 1. (2020) Hipk inhibitors and methods of use thereof, |
Source
Source(1):