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ID: ALA2321951
Max Phase: Preclinical
Molecular Formula: C18H13N3O4
Molecular Weight: 335.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3ccccc31)N2
Standard InChI: InChI=1S/C18H13N3O4/c1-25-18(23)9-6-7-13-11(8-9)15(21-24)16(19-13)14-10-4-2-3-5-12(10)20-17(14)22/h2-8,19,24H,1H3,(H,20,22)/b16-14-,21-15+
Standard InChI Key: IIVPVTOQYLXHRU-BAXAEGEVSA-N
Associated Targets(Human)
Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
Cyclin-dependent kinase 5 3021 Activities
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Associated Targets(non-human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities
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Casein kinase I isoform alpha 80 Activities
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Glycogen synthase kinase 3 beta 55 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 335.32 | Molecular Weight (Monoisotopic): 335.0906 | AlogP: 2.44 | #Rotatable Bonds: 1 |
| Polar Surface Area: 100.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.66 | CX Basic pKa: | CX LogP: 1.80 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: 0.02 |
References
| 1. Myrianthopoulos V, Kritsanida M, Gaboriaud-Kolar N, Magiatis P, Ferandin Y, Durieu E, Lozach O, Cappel D, Soundararajan M, Filippakopoulos P, Sherman W, Knapp S, Meijer L, Mikros E, Skaltsounis AL.. (2013) Novel Inverse Binding Mode of Indirubin Derivatives Yields Improved Selectivity for DYRK Kinases., 4 (1): [PMID:23336033] [10.1021/ml300207a] |
Source
Source(1):