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ID: ALA4553877
Max Phase: Preclinical
Molecular Formula: C24H14N2O5
Molecular Weight: 410.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc2ccc3ccccc3c12
Standard InChI: InChI=1S/C24H14N2O5/c27-24(28)17-13-19(25-18-10-9-14-5-1-2-6-15(14)23(17)18)22-12-11-21(31-22)16-7-3-4-8-20(16)26(29)30/h1-13H,(H,27,28)
Standard InChI Key: KADFNFMILGHRCN-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase TAO2 964 Activities
Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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MAP kinase p38 1586 Activities
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Associated Targets(non-human)
Serine/threonine-protein kinase TAO2 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 410.39 | Molecular Weight (Monoisotopic): 410.0903 | AlogP: 5.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.47 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 5.38 | CX LogD: 2.01 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: -0.85 |
References
| 1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ.. (2016) Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening., 26 (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016] |
Source
Source(1):