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ID: ALA4874174
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(SC)[nH]c3-c3ccc(F)cc3)cc2)ccn1
Standard InChI: InChI=1S/C24H20FN5O3S/c1-26-22(31)19-13-18(11-12-27-19)33-17-9-7-16(8-10-17)28-23(32)21-20(29-24(30-21)34-2)14-3-5-15(25)6-4-14/h3-13H,1-2H3,(H,26,31)(H,28,32)(H,29,30)
Standard InChI Key: KDOZAEJOEQUVJX-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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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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Tyrosine-protein kinase Lyn 4251 Activities
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Ephrin type-B receptor 2 1899 Activities
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Ephrin type-A receptor 4 2022 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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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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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-B receptor 4 3198 Activities
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Homeodomain-interacting protein kinase 1 1559 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Homeodomain-interacting protein kinase 3 791 Activities
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MDA-MB-231 73002 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: 4.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.89 | CX Basic pKa: 3.07 | CX LogP: 4.10 | CX LogD: 3.99 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -1.39 |
References
| 1. (2020) Hipk inhibitors and methods of use thereof, |
Source
Source(1):