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ID: ALA4855979
Max Phase: Preclinical
Molecular Formula: C24H20FN5O3S
Molecular Weight: 477.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(NC)sc3-c3ccc(F)cc3)cc2)ccn1
Standard InChI: InChI=1S/C24H20FN5O3S/c1-26-22(31)19-13-18(11-12-28-19)33-17-9-7-16(8-10-17)29-23(32)20-21(34-24(27-2)30-20)14-3-5-15(25)6-4-14/h3-13H,1-2H3,(H,26,31)(H,27,30)(H,29,32)
Standard InChI Key: COZPXWPFUXGQRD-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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Ephrin type-A receptor 8 790 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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Tyrosine-protein kinase TIE-2 3348 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Ephrin type-A receptor 5 1056 Activities
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Tyrosine-protein kinase LCK 9212 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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Nerve growth factor receptor Trk-A 7922 Activities
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Ephrin type-A receptor 7 1002 Activities
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Stem cell growth factor receptor 10667 Activities
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Serine/threonine-protein kinase TAO3 1005 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Serine/threonine-protein kinase TAO2 964 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: 477.52 | Molecular Weight (Monoisotopic): 477.1271 | AlogP: 4.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 3.03 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -1.43 |
References
| 1. (2020) Hipk inhibitors and methods of use thereof, |
Source
Source(1):