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ID: ALA2386921
Max Phase: Preclinical
Molecular Formula: C17H14N4O2
Molecular Weight: 306.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(Cn3cnc4ccccc43)cc(=O)n2c1
Standard InChI: InChI=1S/C17H14N4O2/c1-23-13-6-7-16-19-12(8-17(22)21(16)10-13)9-20-11-18-14-4-2-3-5-15(14)20/h2-8,10-11H,9H2,1H3
Standard InChI Key: YWXNLMZUYKXKTH-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Pyruvate kinase isozymes M1/M2 14841 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: 306.33 | Molecular Weight (Monoisotopic): 306.1117 | AlogP: 2.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.57 | CX LogP: 1.41 | CX LogD: 1.40 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -2.00 |
References
| 1. Guo C, Linton A, Jalaie M, Kephart S, Ornelas M, Pairish M, Greasley S, Richardson P, Maegley K, Hickey M, Li J, Wu X, Ji X, Xie Z.. (2013) Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators., 23 (11): [PMID:23622982] [10.1016/j.bmcl.2013.03.090] |
Source
Source(1):