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ID: ALA3398197
Max Phase: Preclinical
Molecular Formula: C19H12BrN5O2
Molecular Weight: 422.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(Br)ccc21
Standard InChI: InChI=1S/C19H12BrN5O2/c1-24-9-12(11-8-10(20)5-6-13(11)24)15-16(19(27)21-18(15)26)17-23-22-14-4-2-3-7-25(14)17/h2-9H,1H3,(H,21,26,27)
Standard InChI Key: NUYWNZSBAIIEGU-UHFFFAOYSA-N
Associated Targets(Human)
STK17B Tchem Serine/threonine-protein kinase 17B (773 Activities)
BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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PRKCE Tchem Protein kinase C epsilon (1520 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
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Associated Targets(non-human)
Gsk3b Glycogen synthase kinase-3 beta (53 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: 422.24 | Molecular Weight (Monoisotopic): 421.0174 | AlogP: 2.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: 1.18 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.22 |
References
| 1. Ye Q, Mao W, Zhou Y, Xu L, Li Q, Gao Y, Wang J, Li C, Xu Y, Xu Y, Liao H, Zhang L, Gao J, Li J, Pang T.. (2015) Synthesis and biological evaluation of 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-(indol-3-yl)-maleimides as potent, selective GSK-3β inhibitors and neuroprotective agents., 23 (5): [PMID:25662701] [10.1016/j.bmc.2014.12.026] |
Source
Source(1):