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ID: ALA5181620
Max Phase: Preclinical
Molecular Formula: C12H8N4O3
Molecular Weight: 256.22
Associated Items:
Representations
Canonical SMILES: COc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
Standard InChI: InChI=1S/C12H8N4O3/c1-19-12-14-6-8-4-7-5-13-3-2-9(7)11(16(17)18)10(8)15-12/h2-6H,1H3
Standard InChI Key: WPPGBVWZGMDXKF-UHFFFAOYSA-N
Associated Targets(Human)
CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
HASPIN Tchem Serine/threonine-protein kinase haspin (906 Activities)
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CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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CSNK1E Tclin Casein kinase I epsilon (1412 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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U2OS (164939 Activities)
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TERT-RPE1 (415 Activities)
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HCT-116 (91556 Activities)
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HBL-100 (746 Activities)
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SH-SY5Y (11521 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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PLK2 Tchem Serine/threonine-protein kinase PLK2 (1028 Activities)
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PLK3 Tchem Serine/threonine-protein kinase PLK3 (1916 Activities)
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DAPK3 Tchem Death-associated protein kinase 3 (2108 Activities)
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Associated Targets(non-human)
Clk1 Dual specificity protein kinase CLK1 (404 Activities)
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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 256.22 | Molecular Weight (Monoisotopic): 256.0596 | AlogP: 2.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 91.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.01 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.40 | Np Likeness Score: -0.76 |
References
| 1. Zeinyeh W, Esvan YJ, Josselin B, Defois M, Baratte B, Knapp S, Chaikuad A, Anizon F, Giraud F, Ruchaud S, Moreau P.. (2022) Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity., 236 [PMID:35447555] [10.1016/j.ejmech.2022.114369] |
Source
Source(1):