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ID: ALA4859179
Max Phase: Preclinical
Molecular Formula: C24H19FN4O4S
Molecular Weight: 478.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(SC)oc3-c3ccc(F)cc3)cc2)ccn1
Standard InChI: InChI=1S/C24H19FN4O4S/c1-26-22(30)19-13-18(11-12-27-19)32-17-9-7-16(8-10-17)28-23(31)20-21(33-24(29-20)34-2)14-3-5-15(25)6-4-14/h3-13H,1-2H3,(H,26,30)(H,28,31)
Standard InChI Key: RKDBIDWPRDZSFA-UHFFFAOYSA-N
Associated Targets(Human)
Homeodomain-interacting protein kinase 4 1718 Activities
Discoidin domain-containing receptor 2 2199 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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Proto-oncogene tyrosine-protein kinase MER 2687 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 receptor TYRO3 2906 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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Ephrin type-A receptor 6 366 Activities
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MAP kinase p38 alpha 12866 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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Ephrin type-A receptor 7 1002 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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MAP kinase p38 beta 2785 Activities
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Serine/threonine-protein kinase TAO3 1005 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: 478.51 | Molecular Weight (Monoisotopic): 478.1111 | AlogP: 5.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 3.03 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.22 |
References
| 1. (2020) Hipk inhibitors and methods of use thereof, |
Source
Source(1):